CID 109849

68227-75-8

Structural Information

Molecular Formula
C13H13NO5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2)S(=O)(=O)O)N
InChI
InChI=1S/C13H13NO5S2/c1-9-2-4-10(5-3-9)20(15,16)13-7-6-11(8-12(13)14)21(17,18)19/h2-8H,14H2,1H3,(H,17,18,19)
InChIKey
FBQWWILKAOYQGU-UHFFFAOYSA-N
Compound name
3-amino-4-(4-methylphenyl)sulfonylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

327.02353 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.03081 171.6
[M+Na]+ 350.01275 182.0
[M+NH4]+ 345.05735 177.2
[M+K]+ 365.98669 174.8
[M-H]- 326.01625 172.8
[M+Na-2H]- 347.99820 177.1
[M]+ 327.02298 174.2
[M]- 327.02408 174.2
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

patents stripe