CID 2339166

4-[(2-methyl-5-nitrobenzenesulfonyl)oxy]benzoic acid

Structural Information

Molecular Formula
C14H11NO7S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H11NO7S/c1-9-2-5-11(15(18)19)8-13(9)23(20,21)22-12-6-3-10(4-7-12)14(16)17/h2-8H,1H3,(H,16,17)
InChIKey
AXJBKYKTPXDLAH-UHFFFAOYSA-N
Compound name
4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.02563 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.03291 169.8
[M+Na]+ 360.01485 176.2
[M-H]- 336.01835 175.8
[M+NH4]+ 355.05945 181.6
[M+K]+ 375.98879 169.0
[M+H-H2O]+ 320.02289 166.8
[M+HCOO]- 382.02383 187.2
[M+CH3COO]- 396.03948 196.9
[M+Na-2H]- 358.00030 175.2
[M]+ 337.02508 172.1
[M]- 337.02618 172.1
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.