CID 49351

3,5-diacetamidobenzoic acid

Structural Information

Molecular Formula
C11H12N2O4
SMILES
CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C
InChI
InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17)
InChIKey
GEDTXYBZWNEYAB-UHFFFAOYSA-N
Compound name
3,5-diacetamidobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

44
Patents

236.07971 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08699 150.6
[M+Na]+ 259.06893 156.7
[M-H]- 235.07243 153.3
[M+NH4]+ 254.11353 166.9
[M+K]+ 275.04287 155.5
[M+H-H2O]+ 219.07697 144.1
[M+HCOO]- 281.07791 173.5
[M+CH3COO]- 295.09356 194.5
[M+Na-2H]- 257.05438 152.7
[M]+ 236.07916 150.1
[M]- 236.08026 150.1
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