PubChemLite - Nsc652051 (C30H23N5O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C=C\2/C(=O)N3C(=C(C(C(=C3S2)C4=NC5=CC=CC=C5N4)C6=CC=C(C=C6)OC)C#N)N

InChI

InChI=1S/C30H23N5O3S/c1-37-19-11-7-17(8-12-19)15-24-29(36)35-27(32)21(16-31)25(18-9-13-20(38-2)14-10-18)26(30(35)39-24)28-33-22-5-3-4-6-23(22)34-28/h3-15,25H,32H2,1-2H3,(H,33,34)/b24-15-

InChIKey

FJKACYYBWYGIEO-IWIPYMOSSA-N

Compound name

(2Z)-5-amino-8-(1H-benzimidazol-2-yl)-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile

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]+	534.15944	240.0
[M+Na]+	556.14138	253.8
[M-H]-	532.14488	247.5
[M+NH4]+	551.18598	245.3
[M+K]+	572.11532	241.2
[M+H-H2O]+	516.14942	223.7
[M+HCOO]-	578.15036	250.6
[M+CH3COO]-	592.16601	245.4
[M+Na-2H]-	554.12683	235.1
[M]+	533.15161	240.0
[M]-	533.15271	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.15944

240.0

[M+Na]+

556.14138

253.8

[M-H]-

532.14488

247.5

[M+NH4]+

551.18598

245.3

[M+K]+

572.11532

241.2

[M+H-H2O]+

516.14942

223.7

[M+HCOO]-

578.15036

250.6

[M+CH3COO]-

592.16601

245.4

[M+Na-2H]-

554.12683

235.1

[M]+

533.15161

240.0

[M]-

533.15271

240.0

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

Nsc652051

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe