CID 98548

41242-36-8

Structural Information

Molecular Formula
C13H15NO4
SMILES
CC(=O)C1=CC=CC=C1NC(=O)CCC(=O)OC
InChI
InChI=1S/C13H15NO4/c1-9(15)10-5-3-4-6-11(10)14-12(16)7-8-13(17)18-2/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKey
DAGKPVMCRDOMSU-UHFFFAOYSA-N
Compound name
methyl 4-(2-acetylanilino)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.10011 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10739 155.5
[M+Na]+ 272.08933 161.2
[M-H]- 248.09283 159.0
[M+NH4]+ 267.13393 172.2
[M+K]+ 288.06327 160.2
[M+H-H2O]+ 232.09737 148.7
[M+HCOO]- 294.09831 178.3
[M+CH3COO]- 308.11396 196.3
[M+Na-2H]- 270.07478 157.6
[M]+ 249.09956 158.1
[M]- 249.10066 158.1
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.