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]+ 180.06552 135.6
[M+Na]+ 202.04746 143.5
[M-H]- 178.05096 138.1
[M+NH4]+ 197.09206 154.5
[M+K]+ 218.02140 141.7
[M+H-H2O]+ 162.05550 130.1
[M+HCOO]- 224.05644 158.1
[M+CH3COO]- 238.07209 181.5
[M+Na-2H]- 200.03291 138.6
[M]+ 179.05769 134.3
[M]- 179.05879 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.