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

46
Patents

180.0535 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06078 135.9
[M+Na]+ 203.04272 143.3
[M-H]- 179.04622 137.9
[M+NH4]+ 198.08732 154.0
[M+K]+ 219.01666 141.4
[M+H-H2O]+ 163.05076 130.0
[M+HCOO]- 225.05170 159.0
[M+CH3COO]- 239.06735 183.2
[M+Na-2H]- 201.02817 138.5
[M]+ 180.05295 132.3
[M]- 180.05405 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