CID 18071601

Methyl 3-(3-oxobutanamido)benzoate

Structural Information

Molecular Formula
C12H13NO4
SMILES
CC(=O)CC(=O)NC1=CC=CC(=C1)C(=O)OC
InChI
InChI=1S/C12H13NO4/c1-8(14)6-11(15)13-10-5-3-4-9(7-10)12(16)17-2/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKey
FTPPKVDTLLENPS-UHFFFAOYSA-N
Compound name
methyl 3-(3-oxobutanoylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

235.08446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 150.8
[M+Na]+ 258.07368 157.0
[M-H]- 234.07718 154.5
[M+NH4]+ 253.11828 168.0
[M+K]+ 274.04762 156.2
[M+H-H2O]+ 218.08172 144.2
[M+HCOO]- 280.08266 173.9
[M+CH3COO]- 294.09831 193.3
[M+Na-2H]- 256.05913 153.4
[M]+ 235.08391 153.0
[M]- 235.08501 153.0
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