PubChemLite - Dtxsid201377765 (C18H16N2O8S2)

Structural Information

Molecular Formula

SMILES

C=CC(=O)NC1=CC(=C(C=C1)C2=C(C=C(C=C2)NC(=O)C=C)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C18H16N2O8S2/c1-3-17(21)19-11-5-7-13(15(9-11)29(23,24)25)14-8-6-12(20-18(22)4-2)10-16(14)30(26,27)28/h3-10H,1-2H2,(H,19,21)(H,20,22)(H,23,24,25)(H,26,27,28)

InChIKey

VVCWHTIRUQEERH-UHFFFAOYSA-N

Compound name

5-(prop-2-enoylamino)-2-[4-(prop-2-enoylamino)-2-sulfophenyl]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]+	453.04210	198.9
[M+Na]+	475.02404	203.2
[M-H]-	451.02754	201.5
[M+NH4]+	470.06864	204.9
[M+K]+	490.99798	196.9
[M+H-H2O]+	435.03208	190.9
[M+HCOO]-	497.03302	207.3
[M+CH3COO]-	511.04867	225.4
[M+Na-2H]-	473.00949	201.2
[M]+	452.03427	201.3
[M]-	452.03537	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.04210

198.9

[M+Na]+

475.02404

203.2

[M-H]-

451.02754

201.5

[M+NH4]+

470.06864

204.9

[M+K]+

490.99798

196.9

[M+H-H2O]+

435.03208

190.9

[M+HCOO]-

497.03302

207.3

[M+CH3COO]-

511.04867

225.4

[M+Na-2H]-

473.00949

201.2

[M]+

452.03427

201.3

[M]-

452.03537

201.3

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

Dtxsid201377765

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe