CID 458902

Schembl9628291

Structural Information

Molecular Formula
C13H14N2O6S2
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)CC2=C(C=C(C=C2)N)S(=O)(=O)O
InChI
InChI=1S/C13H14N2O6S2/c14-10-3-1-8(12(6-10)22(16,17)18)5-9-2-4-11(15)7-13(9)23(19,20)21/h1-4,6-7H,5,14-15H2,(H,16,17,18)(H,19,20,21)
InChIKey
GDCAHFTTXXUBKZ-UHFFFAOYSA-N
Compound name
5-amino-2-[(4-amino-2-sulfophenyl)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

358.02933 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.03661 176.5
[M+Na]+ 381.01855 183.8
[M-H]- 357.02205 179.2
[M+NH4]+ 376.06315 186.7
[M+K]+ 396.99249 177.1
[M+H-H2O]+ 341.02659 169.4
[M+HCOO]- 403.02753 186.4
[M+CH3COO]- 417.04318 207.7
[M+Na-2H]- 379.00400 179.6
[M]+ 358.02878 176.8
[M]- 358.02988 176.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe