PubChemLite - Brn 4602948 (C23H19ClN6OS)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C(=NC2=CC=C(C=C2)C3=NNC(=S)O3)N=NC4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H19ClN6OS/c1-30(2)20-13-5-15(6-14-20)21(27-26-19-11-7-17(24)8-12-19)25-18-9-3-16(4-10-18)22-28-29-23(32)31-22/h3-14H,1-2H3,(H,29,32)

InChIKey

AMPVDYSLFGDQLX-UHFFFAOYSA-N

Compound name

N-(4-chlorophenyl)imino-4-(dimethylamino)-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide

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]+	463.11025	214.6
[M+Na]+	485.09219	222.9
[M-H]-	461.09569	229.8
[M+NH4]+	480.13679	222.6
[M+K]+	501.06613	216.6
[M+H-H2O]+	445.10023	202.9
[M+HCOO]-	507.10117	233.2
[M+CH3COO]-	521.11682	224.1
[M+Na-2H]-	483.07764	216.2
[M]+	462.10242	220.8
[M]-	462.10352	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.11025

214.6

[M+Na]+

485.09219

222.9

[M-H]-

461.09569

229.8

[M+NH4]+

480.13679

222.6

[M+K]+

501.06613

216.6

[M+H-H2O]+

445.10023

202.9

[M+HCOO]-

507.10117

233.2

[M+CH3COO]-

521.11682

224.1

[M+Na-2H]-

483.07764

216.2

[M]+

462.10242

220.8

[M]-

462.10352

220.8

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

Brn 4602948

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe