CID 184711

106748-24-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

189
Patents

179.05824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 135.8
[M+Na]+ 202.04746 143.3
[M-H]- 178.05096 139.3
[M+NH4]+ 197.09206 155.2
[M+K]+ 218.02140 142.3
[M+H-H2O]+ 162.05550 129.8
[M+HCOO]- 224.05644 159.8
[M+CH3COO]- 238.07209 182.1
[M+Na-2H]- 200.03291 140.0
[M]+ 179.05769 135.8
[M]- 179.05879 135.8
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