CID 12389672

3-carbamoyl-4-methylbenzoic acid

Structural Information

Molecular Formula
C9H9NO3
SMILES
CC1=C(C=C(C=C1)C(=O)O)C(=O)N
InChI
InChI=1S/C9H9NO3/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4H,1H3,(H2,10,11)(H,12,13)
InChIKey
DJNREJGAWCAVEJ-UHFFFAOYSA-N
Compound name
3-carbamoyl-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.05824 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 135.6
[M+Na]+ 202.047458 143.5
[M-H]- 178.050964 138.1
[M+NH4]+ 197.092063 154.5
[M+K]+ 218.021398 141.7
[M+H-H2O]+ 162.055500 130.1
[M+HCOO]- 224.056441 158.1
[M+CH3COO]- 238.072091 181.5
[M+Na-2H]- 200.032906 138.6
[M]+ 179.05769142 134.3
[M]- 179.05878858 134.3
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

No patent data available for this compound.