PubChemLite - Vat blue 30 (C37H18F3N3O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=CC4=C(C=C3C2=O)SC(=N4)C5=CC(=C6C(=C5N)C(=O)C7=CC=CC=C7C6=O)NC(=O)C8=CC(=CC=C8)C(F)(F)F

InChI

InChI=1S/C37H18F3N3O5S/c38-37(39,40)17-7-5-6-16(12-17)35(48)42-26-14-24(30(41)29-28(26)33(46)20-10-3-4-11-21(20)34(29)47)36-43-25-13-22-23(15-27(25)49-36)32(45)19-9-2-1-8-18(19)31(22)44/h1-15H,41H2,(H,42,48)

InChIKey

FJYGWZSEFUBVML-UHFFFAOYSA-N

Compound name

N-[4-amino-3-(5,10-dioxonaphtho[2,3-f][1,3]benzothiazol-2-yl)-9,10-dioxoanthracen-1-yl]-3-(trifluoromethyl)benzamide

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]+	674.09918	256.3
[M+Na]+	696.08112	265.3
[M-H]-	672.08462	264.3
[M+NH4]+	691.12572	259.7
[M+K]+	712.05506	258.0
[M+H-H2O]+	656.08916	242.4
[M+HCOO]-	718.09010	261.1
[M+CH3COO]-	732.10575	259.9
[M+Na-2H]-	694.06657	256.9
[M]+	673.09135	258.3
[M]-	673.09245	258.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

674.09918

256.3

[M+Na]+

696.08112

265.3

[M-H]-

672.08462

264.3

[M+NH4]+

691.12572

259.7

[M+K]+

712.05506

258.0

[M+H-H2O]+

656.08916

242.4

[M+HCOO]-

718.09010

261.1

[M+CH3COO]-

732.10575

259.9

[M+Na-2H]-

694.06657

256.9

[M]+

673.09135

258.3

[M]-

673.09245

258.3

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

Vat blue 30

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe