CID 366580

103439-95-8

Structural Information

Molecular Formula
C14H11NO6S
SMILES
C1=CC=C(C=C1)S(=O)(=O)CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO6S/c16-14(17)10-6-7-11(13(8-10)15(18)19)9-22(20,21)12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17)
InChIKey
HRMGRKAHDIORQN-UHFFFAOYSA-N
Compound name
4-(benzenesulfonylmethyl)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.0307 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.03798 167.4
[M+Na]+ 344.01992 173.4
[M-H]- 320.02342 173.0
[M+NH4]+ 339.06452 179.7
[M+K]+ 359.99386 165.4
[M+H-H2O]+ 304.02796 164.4
[M+HCOO]- 366.02890 184.7
[M+CH3COO]- 380.04455 193.5
[M+Na-2H]- 342.00537 173.0
[M]+ 321.03015 168.0
[M]- 321.03125 168.0
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.