CID 2735923

3,4-diacetamidobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

236.07971 Da
Monoisotopic Mass

0.5
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

No literature data available for this compound.

Patent stripe

patents stripe