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

187
Patents

179.05824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 135.8
[M+Na]+ 202.047458 143.3
[M-H]- 178.050964 139.3
[M+NH4]+ 197.092063 155.2
[M+K]+ 218.021398 142.3
[M+H-H2O]+ 162.055500 129.8
[M+HCOO]- 224.056441 159.8
[M+CH3COO]- 238.072091 182.1
[M+Na-2H]- 200.032906 140.0
[M]+ 179.05769142 135.8
[M]- 179.05878858 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