CID 458060

6-sulfanilylmetanilic acid

Structural Information

Molecular Formula
C12H12N2O5S2
SMILES
C1=CC(=CC=C1N)S(=O)(=O)C2=C(C=C(C=C2)N)S(=O)(=O)O
InChI
InChI=1S/C12H12N2O5S2/c13-8-1-4-10(5-2-8)20(15,16)11-6-3-9(14)7-12(11)21(17,18)19/h1-7H,13-14H2,(H,17,18,19)
InChIKey
KTLHHMHWFXKZJD-UHFFFAOYSA-N
Compound name
5-amino-2-(4-aminophenyl)sulfonylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

328.01877 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.02605 170.1
[M+Na]+ 351.00799 178.1
[M-H]- 327.01149 174.3
[M+NH4]+ 346.05259 182.3
[M+K]+ 366.98193 171.6
[M+H-H2O]+ 311.01603 163.0
[M+HCOO]- 373.01697 181.7
[M+CH3COO]- 387.03262 203.1
[M+Na-2H]- 348.99344 174.0
[M]+ 328.01822 170.1
[M]- 328.01932 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.