CID 371685

Nsc646123

Structural Information

Molecular Formula
C13H9NO6S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO6S/c15-13(16)9-6-7-12(11(8-9)14(17)18)21(19,20)10-4-2-1-3-5-10/h1-8H,(H,15,16)
InChIKey
NKBSXLBFGRVHDX-UHFFFAOYSA-N
Compound name
4-(benzenesulfonyl)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.01505 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.02233 162.7
[M+Na]+ 330.00427 169.2
[M-H]- 306.00777 168.6
[M+NH4]+ 325.04887 175.6
[M+K]+ 345.97821 161.4
[M+H-H2O]+ 290.01231 160.0
[M+HCOO]- 352.01325 180.4
[M+CH3COO]- 366.02890 190.5
[M+Na-2H]- 327.98972 168.8
[M]+ 307.01450 163.0
[M]- 307.01560 163.0
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

No patent data available for this compound.