CID 15040327

3-amino-5-carbamoylbenzoic acid

Structural Information

Molecular Formula
C8H8N2O3
SMILES
C1=C(C=C(C=C1C(=O)O)N)C(=O)N
InChI
InChI=1S/C8H8N2O3/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H2,10,11)(H,12,13)
InChIKey
XHLMMVDCYIXUAX-UHFFFAOYSA-N
Compound name
3-amino-5-carbamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

180.0535 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.060776 135.9
[M+Na]+ 203.042718 143.3
[M-H]- 179.046224 137.9
[M+NH4]+ 198.087323 154.0
[M+K]+ 219.016658 141.4
[M+H-H2O]+ 163.050760 130.0
[M+HCOO]- 225.051701 159.0
[M+CH3COO]- 239.067351 183.2
[M+Na-2H]- 201.028166 138.5
[M]+ 180.05295142 132.3
[M]- 180.05404858 132.3
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