CID 17015

2415-85-2

Structural Information

Molecular Formula
C11H13NO2
SMILES
CC1=CC=C(C=C1)NC(=O)CC(=O)C
InChI
InChI=1S/C11H13NO2/c1-8-3-5-10(6-4-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
InChIKey
MJGLMEMIYDUEHA-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

731
Patents

191.09464 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.101916 141.5
[M+Na]+ 214.083858 148.2
[M-H]- 190.087364 145.3
[M+NH4]+ 209.128463 160.8
[M+K]+ 230.057798 146.6
[M+H-H2O]+ 174.091900 135.4
[M+HCOO]- 236.092841 165.3
[M+CH3COO]- 250.108491 186.7
[M+Na-2H]- 212.069306 145.7
[M]+ 191.09409142 141.9
[M]- 191.09518858 141.9
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