CID 2384568

4-[(3-nitrobenzenesulfonyl)oxy]benzoic acid

Structural Information

Molecular Formula
C13H9NO7S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)OC2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO7S/c15-13(16)9-4-6-11(7-5-9)21-22(19,20)12-3-1-2-10(8-12)14(17)18/h1-8H,(H,15,16)
InChIKey
QHMZISCDKSPNIG-UHFFFAOYSA-N
Compound name
4-(3-nitrophenyl)sulfonyloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.00998 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.01726 165.8
[M+Na]+ 345.99920 171.9
[M-H]- 322.00270 171.6
[M+NH4]+ 341.04380 177.8
[M+K]+ 361.97314 164.8
[M+H-H2O]+ 306.00724 162.8
[M+HCOO]- 368.00818 183.6
[M+CH3COO]- 382.02383 192.7
[M+Na-2H]- 343.98465 172.2
[M]+ 323.00943 167.4
[M]- 323.01053 167.4
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.