CID 109791

Einecs 269-315-0

Structural Information

Molecular Formula
C14H14N2O4S
SMILES
CC1=C(C=C(C=C1)N)S(=O)(=O)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H14N2O4S/c1-9-6-7-10(15)8-13(9)21(19,20)16-12-5-3-2-4-11(12)14(17)18/h2-8,16H,15H2,1H3,(H,17,18)
InChIKey
XWVZYCCHMHNKOM-UHFFFAOYSA-N
Compound name
2-[(5-amino-2-methylphenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0674 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07468 166.6
[M+Na]+ 329.05662 173.9
[M-H]- 305.06012 171.9
[M+NH4]+ 324.10122 180.1
[M+K]+ 345.03056 169.2
[M+H-H2O]+ 289.06466 159.2
[M+HCOO]- 351.06560 184.2
[M+CH3COO]- 365.08125 203.9
[M+Na-2H]- 327.04207 169.3
[M]+ 306.06685 167.1
[M]- 306.06795 167.1
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.