PubChemLite - Dtxsid2062539 (C24H17N3O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C2=C(C=C(C=C2)S(=O)(=O)O)N3N=C4C=CC5=C(C4=N3)C=CC(=C5)S(=O)(=O)O

InChI

InChI=1S/C24H17N3O6S2/c28-34(29,30)19-11-12-21-18(14-19)9-13-22-24(21)26-27(25-22)23-15-20(35(31,32)33)10-8-17(23)7-6-16-4-2-1-3-5-16/h1-15H,(H,28,29,30)(H,31,32,33)/b7-6+

InChIKey

YQFDOKPYHNBWES-VOTSOKGWSA-N

Compound name

2-[2-[(E)-2-phenylethenyl]-5-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid

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]+	508.06316	219.7
[M+Na]+	530.04510	230.4
[M-H]-	506.04860	225.6
[M+NH4]+	525.08970	225.0
[M+K]+	546.01904	222.4
[M+H-H2O]+	490.05314	212.3
[M+HCOO]-	552.05408	225.7
[M+CH3COO]-	566.06973	226.7
[M+Na-2H]-	528.03055	225.5
[M]+	507.05533	226.0
[M]-	507.05643	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.06316

219.7

[M+Na]+

530.04510

230.4

[M-H]-

506.04860

225.6

[M+NH4]+

525.08970

225.0

[M+K]+

546.01904

222.4

[M+H-H2O]+

490.05314

212.3

[M+HCOO]-

552.05408

225.7

[M+CH3COO]-

566.06973

226.7

[M+Na-2H]-

528.03055

225.5

[M]+

507.05533

226.0

[M]-

507.05643

226.0

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

Dtxsid2062539

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe