CID 506058

23754-45-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

211
Patents

179.05824 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 135.8
[M+Na]+ 202.04746 142.8
[M-H]- 178.05096 138.5
[M+NH4]+ 197.09206 154.7
[M+K]+ 218.02140 141.3
[M+H-H2O]+ 162.05550 130.0
[M+HCOO]- 224.05644 159.0
[M+CH3COO]- 238.07209 180.2
[M+Na-2H]- 200.03291 140.6
[M]+ 179.05769 135.0
[M]- 179.05879 135.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe