CID 3463484

2-(3,4-dimethyl-5-nitro-benzenesulfonylamino)-benzoic acid

Structural Information

Molecular Formula
C15H14N2O6S
SMILES
CC1=CC(=CC(=C1C)[N+](=O)[O-])S(=O)(=O)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C15H14N2O6S/c1-9-7-11(8-14(10(9)2)17(20)21)24(22,23)16-13-6-4-3-5-12(13)15(18)19/h3-8,16H,1-2H3,(H,18,19)
InChIKey
SMERULCGQGCLRE-UHFFFAOYSA-N
Compound name
2-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.05725 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.06453 173.7
[M+Na]+ 373.04647 179.7
[M-H]- 349.04997 179.5
[M+NH4]+ 368.09107 184.8
[M+K]+ 389.02041 171.6
[M+H-H2O]+ 333.05451 170.4
[M+HCOO]- 395.05545 191.4
[M+CH3COO]- 409.07110 204.0
[M+Na-2H]- 371.03192 178.5
[M]+ 350.05670 174.5
[M]- 350.05780 174.5
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.