PubChemLite - 3-(4-{5-[4-(1-amino-2-aza-3-ethylthio-3-oxoprop-1-enyl)phenyl](2-furyl)}phenyl)-3-amino-2-aza-1-ethylthioprop-2-en-1-one (C24H24N4O3S2)

Structural Information

Molecular Formula

SMILES

CCSC(=O)/N=C(\N)/C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)/C(=N/C(=O)SCC)/N

InChI

InChI=1S/C24H24N4O3S2/c1-3-32-23(29)27-21(25)17-9-5-15(6-10-17)19-13-14-20(31-19)16-7-11-18(12-8-16)22(26)28-24(30)33-4-2/h5-14H,3-4H2,1-2H3,(H2,25,27,29)(H2,26,28,30)

InChIKey

NIIIZDDPEQIGAZ-UHFFFAOYSA-N

Compound name

S-ethyl (NZ)-N-[amino-[4-[5-[4-[(Z)-N'-ethylsulfanylcarbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamothioate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	481.13628	220.3
[M+Na]+	503.11822	223.8
[M-H]-	479.12172	231.1
[M+NH4]+	498.16282	228.3
[M+K]+	519.09216	218.7
[M+H-H2O]+	463.12626	210.6
[M+HCOO]-	525.12720	234.6
[M+CH3COO]-	539.14285	245.0
[M+Na-2H]-	501.10367	216.3
[M]+	480.12845	223.2
[M]-	480.12955	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.13628

220.3

[M+Na]+

503.11822

223.8

[M-H]-

479.12172

231.1

[M+NH4]+

498.16282

228.3

[M+K]+

519.09216

218.7

[M+H-H2O]+

463.12626

210.6

[M+HCOO]-

525.12720

234.6

[M+CH3COO]-

539.14285

245.0

[M+Na-2H]-

501.10367

216.3

[M]+

480.12845

223.2

[M]-

480.12955

223.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-(4-{5-[4-(1-amino-2-aza-3-ethylthio-3-oxoprop-1-enyl)phenyl](2-furyl)}phenyl)-3-amino-2-aza-1-ethylthioprop-2-en-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe