CID 84786

Benzoic acid, 3-(acetylamino)-5-amino-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

194.06914 Da
Monoisotopic Mass

0.6
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

No literature data available for this compound.

Patent stripe

patents stripe