CID 446367

4-(acetylamino)-3-aminobenzoic acid

Structural Information

Molecular Formula
C9H10N2O3
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)N
InChI
InChI=1S/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)
InChIKey
MJMLUICFHWSBQZ-UHFFFAOYSA-N
Compound name
4-acetamido-3-aminobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

75
Patents

194.06914 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.076416 140.2
[M+Na]+ 217.058358 147.2
[M-H]- 193.061864 142.6
[M+NH4]+ 212.102963 158.1
[M+K]+ 233.032298 145.5
[M+H-H2O]+ 177.066400 134.1
[M+HCOO]- 239.067341 163.7
[M+CH3COO]- 253.082991 186.1
[M+Na-2H]- 215.043806 143.4
[M]+ 194.06859142 137.9
[M]- 194.06968858 137.9
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