CID 284876

N-(2,5-dimethylphenyl)-3-oxobutanamide

Structural Information

Molecular Formula
C12H15NO2
SMILES
CC1=CC(=C(C=C1)C)NC(=O)CC(=O)C
InChI
InChI=1S/C12H15NO2/c1-8-4-5-9(2)11(6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)
InChIKey
RYPZJWMUMBWFHP-UHFFFAOYSA-N
Compound name
N-(2,5-dimethylphenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

205.11028 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.117556 145.4
[M+Na]+ 228.099498 152.6
[M-H]- 204.103004 149.3
[M+NH4]+ 223.144103 164.4
[M+K]+ 244.073438 150.8
[M+H-H2O]+ 188.107540 139.3
[M+HCOO]- 250.108481 168.9
[M+CH3COO]- 264.124131 190.9
[M+Na-2H]- 226.084946 148.4
[M]+ 205.10973142 146.5
[M]- 205.11082858 146.5
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