PubChemLite - Nsc646369 (C25H15BrN8O6S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CSC(=N2)C(C#N)C(=NNC(=O)C3=CC=NC=C3)C(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])Br

InChI

InChI=1S/C25H15BrN8O6S/c26-16-3-1-14(2-4-16)20-13-41-25(30-20)18(12-27)22(31-32-23(35)15-7-9-28-10-8-15)24(36)29-19-6-5-17(33(37)38)11-21(19)34(39)40/h1-11,13,18H,(H,29,36)(H,32,35)

InChIKey

WKLIHDFQVOWFGO-UHFFFAOYSA-N

Compound name

N-[[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-cyano-3-(2,4-dinitroanilino)-3-oxopropan-2-ylidene]amino]pyridine-4-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]+	635.00911	237.8
[M+Na]+	656.99105	239.3
[M-H]-	632.99455	244.6
[M+NH4]+	652.03565	237.0
[M+K]+	672.96499	220.6
[M+H-H2O]+	616.99909	230.5
[M+HCOO]-	679.00003	250.2
[M+CH3COO]-	693.01568	251.8
[M+Na-2H]-	654.97650	240.8
[M]+	634.00128	244.2
[M]-	634.00238	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.00911

237.8

[M+Na]+

656.99105

239.3

[M-H]-

632.99455

244.6

[M+NH4]+

652.03565

237.0

[M+K]+

672.96499

220.6

[M+H-H2O]+

616.99909

230.5

[M+HCOO]-

679.00003

250.2

[M+CH3COO]-

693.01568

251.8

[M+Na-2H]-

654.97650

240.8

[M]+

634.00128

244.2

[M]-

634.00238

244.2

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

Nsc646369

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe