CID 721284

Methyl 2-{[(4-nitrophenyl)sulfonyl]amino}benzoate

Structural Information

Molecular Formula
C14H12N2O6S
SMILES
COC(=O)C1=CC=CC=C1NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O6S/c1-22-14(17)12-4-2-3-5-13(12)15-23(20,21)11-8-6-10(7-9-11)16(18)19/h2-9,15H,1H3
InChIKey
BHTHFWDQFSDSFM-UHFFFAOYSA-N
Compound name
methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

336.0416 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04888 170.7
[M+Na]+ 359.03082 176.1
[M-H]- 335.03432 177.5
[M+NH4]+ 354.07542 182.7
[M+K]+ 375.00476 168.9
[M+H-H2O]+ 319.03886 167.0
[M+HCOO]- 381.03980 190.4
[M+CH3COO]- 395.05545 200.3
[M+Na-2H]- 357.01627 177.4
[M]+ 336.04105 172.1
[M]- 336.04215 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.