128-42-7 (C14H10N2O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O

InChI

InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+

InChIKey

UETHPMGVZHBAFB-OWOJBTEDSA-N

Compound name

5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic 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]+	430.984976	189.8
[M+Na]+	452.966918	192.1
[M-H]-	428.970424	192.8
[M+NH4]+	448.011523	194.7
[M+K]+	468.940858	178.2
[M+H-H2O]+	412.974960	189.8
[M+HCOO]-	474.975901	199.7
[M+CH3COO]-	488.991551	200.8
[M+Na-2H]-	450.952366	200.0
[M]+	429.97715142	186.9
[M]-	429.97824858	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.984976

189.8

[M+Na]+

452.966918

192.1

[M-H]-

428.970424

192.8

[M+NH4]+

448.011523

194.7

[M+K]+

468.940858

178.2

[M+H-H2O]+

412.974960

189.8

[M+HCOO]-

474.975901

199.7

[M+CH3COO]-

488.991551

200.8

[M+Na-2H]-

450.952366

200.0

[M]+

429.97715142

186.9

[M]-

429.97824858

186.9

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

128-42-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe