PubChemLite - Schembl6368119 (C23H24ClN5O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=CN=CN3)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H24ClN5O3S/c1-28(12-20(30)19-9-25-13-27-19)10-16-7-17-21(31)18(11-29(2)23(17)33-16)22(32)26-8-14-3-5-15(24)6-4-14/h3-7,9,11,13,20,30H,8,10,12H2,1-2H3,(H,25,27)(H,26,32)

InChIKey

IUPNCVHXXQQOEQ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(1H-imidazol-5-yl)ethyl]-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide

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]+	486.13613	212.2
[M+Na]+	508.11807	220.2
[M-H]-	484.12157	219.7
[M+NH4]+	503.16267	220.7
[M+K]+	524.09201	213.6
[M+H-H2O]+	468.12611	204.1
[M+HCOO]-	530.12705	222.9
[M+CH3COO]-	544.14270	220.2
[M+Na-2H]-	506.10352	209.1
[M]+	485.12830	220.0
[M]-	485.12940	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.13613

212.2

[M+Na]+

508.11807

220.2

[M-H]-

484.12157

219.7

[M+NH4]+

503.16267

220.7

[M+K]+

524.09201

213.6

[M+H-H2O]+

468.12611

204.1

[M+HCOO]-

530.12705

222.9

[M+CH3COO]-

544.14270

220.2

[M+Na-2H]-

506.10352

209.1

[M]+

485.12830

220.0

[M]-

485.12940

220.0

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

Schembl6368119

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe