CID 119926

3-nitro-4-phenoxy-5-sulfamoylbenzoic acid

Structural Information

Molecular Formula
C13H10N2O7S
SMILES
C1=CC=C(C=C1)OC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H10N2O7S/c14-23(20,21)11-7-8(13(16)17)6-10(15(18)19)12(11)22-9-4-2-1-3-5-9/h1-7H,(H,16,17)(H2,14,20,21)
InChIKey
NXJUSSNAIUIVKY-UHFFFAOYSA-N
Compound name
3-nitro-4-phenoxy-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

36
Patents

338.02087 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.02815 168.2
[M+Na]+ 361.01009 173.9
[M-H]- 337.01359 173.5
[M+NH4]+ 356.05469 179.1
[M+K]+ 376.98403 166.5
[M+H-H2O]+ 321.01813 164.9
[M+HCOO]- 383.01907 186.1
[M+CH3COO]- 397.03472 198.4
[M+Na-2H]- 358.99554 173.9
[M]+ 338.02032 168.3
[M]- 338.02142 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe