CID 109849

Einecs 269-386-8

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 170.8
[M+Na]+ 350.01275 179.4
[M-H]- 326.01625 175.7
[M+NH4]+ 345.05735 183.8
[M+K]+ 365.98669 173.2
[M+H-H2O]+ 310.02079 164.0
[M+HCOO]- 372.02173 181.9
[M+CH3COO]- 386.03738 201.2
[M+Na-2H]- 347.99820 174.3
[M]+ 327.02298 173.0
[M]- 327.02408 173.0
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