CID 3017269

4-chloro-3-oxo-n-(p-tolyl)butyramide

Structural Information

Molecular Formula
C11H12ClNO2
SMILES
CC1=CC=C(C=C1)NC(=O)CC(=O)CCl
InChI
InChI=1S/C11H12ClNO2/c1-8-2-4-9(5-3-8)13-11(15)6-10(14)7-12/h2-5H,6-7H2,1H3,(H,13,15)
InChIKey
NSNSCJAIRFVCBB-UHFFFAOYSA-N
Compound name
4-chloro-N-(4-methylphenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

225.05565 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.062926 147.7
[M+Na]+ 248.044868 155.2
[M-H]- 224.048374 151.3
[M+NH4]+ 243.089473 166.5
[M+K]+ 264.018808 151.5
[M+H-H2O]+ 208.052910 142.4
[M+HCOO]- 270.053851 167.0
[M+CH3COO]- 284.069501 190.5
[M+Na-2H]- 246.030316 151.5
[M]+ 225.05510142 150.2
[M]- 225.05619858 150.2
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