PubChemLite - Nsc623754 (C22H20N6O4S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=CC(=C1N2C(=O)/C(=N\NC(=S)NN)/C(C(=O)C2=O)C3=NC4=CC=CC=C4O3)C

InChI

InChI=1S/C22H20N6O4S/c1-3-12-8-6-7-11(2)17(12)28-20(30)16(26-27-22(33)25-23)15(18(29)21(28)31)19-24-13-9-4-5-10-14(13)32-19/h4-10,15H,3,23H2,1-2H3,(H2,25,27,33)/b26-16-

InChIKey

LABLVXYDAPCUIC-QQXSKIMKSA-N

Compound name

1-amino-3-[(Z)-[4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea

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]+	465.13396	212.7
[M+Na]+	487.11590	221.0
[M-H]-	463.11940	223.2
[M+NH4]+	482.16050	219.8
[M+K]+	503.08984	215.5
[M+H-H2O]+	447.12394	202.9
[M+HCOO]-	509.12488	230.1
[M+CH3COO]-	523.14053	246.2
[M+Na-2H]-	485.10135	212.1
[M]+	464.12613	215.4
[M]-	464.12723	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.13396

212.7

[M+Na]+

487.11590

221.0

[M-H]-

463.11940

223.2

[M+NH4]+

482.16050

219.8

[M+K]+

503.08984

215.5

[M+H-H2O]+

447.12394

202.9

[M+HCOO]-

509.12488

230.1

[M+CH3COO]-

523.14053

246.2

[M+Na-2H]-

485.10135

212.1

[M]+

464.12613

215.4

[M]-

464.12723

215.4

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

Nsc623754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe