PubChemLite - Nsc635534 (C28H21ClF3N5O7)

Structural Information

Molecular Formula

SMILES

CC1=C([N+](=O)C2=C(N1[O-])C=CC(=C2)OC)C(=O)C/C(=N/NC(=O)C3=CC=CC=C3O)/C(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F

InChI

InChI=1S/C28H21ClF3N5O7/c1-14-25(37(43)22-12-16(44-2)8-10-21(22)36(14)42)24(39)13-20(34-35-26(40)17-5-3-4-6-23(17)38)27(41)33-15-7-9-19(29)18(11-15)28(30,31)32/h3-12,38H,13H2,1-2H3,(H,33,41)(H,35,40)/b34-20-

InChIKey

KLTYFQNERSSKLA-GXBUFBABSA-N

Compound name

N-[(Z)-[1-[4-chloro-3-(trifluoromethyl)anilino]-4-(7-methoxy-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-1,4-dioxobutan-2-ylidene]amino]-2-hydroxybenzamide

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]+	632.11543	239.3
[M+Na]+	654.09737	243.6
[M-H]-	630.10087	242.4
[M+NH4]+	649.14197	236.9
[M+K]+	670.07131	234.2
[M+H-H2O]+	614.10541	230.0
[M+HCOO]-	676.10635	247.3
[M+CH3COO]-	690.12200	260.1
[M+Na-2H]-	652.08282	241.3
[M]+	631.10760	239.6
[M]-	631.10870	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.11543

239.3

[M+Na]+

654.09737

243.6

[M-H]-

630.10087

242.4

[M+NH4]+

649.14197

236.9

[M+K]+

670.07131

234.2

[M+H-H2O]+

614.10541

230.0

[M+HCOO]-

676.10635

247.3

[M+CH3COO]-

690.12200

260.1

[M+Na-2H]-

652.08282

241.3

[M]+

631.10760

239.6

[M]-

631.10870

239.6

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

Nsc635534

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe