CID 78170

4433-79-8

Structural Information

Molecular Formula
C12H14ClNO4
SMILES
CC(=O)CC(=O)NC1=CC(=C(C=C1OC)Cl)OC
InChI
InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)
InChIKey
MOUVJGIRLPZEES-UHFFFAOYSA-N
Compound name
N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

523
Patents

271.06113 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06841 156.1
[M+Na]+ 294.05035 164.8
[M-H]- 270.05385 160.3
[M+NH4]+ 289.09495 173.6
[M+K]+ 310.02429 162.3
[M+H-H2O]+ 254.05839 150.9
[M+HCOO]- 316.05933 175.6
[M+CH3COO]- 330.07498 200.1
[M+Na-2H]- 292.03580 158.3
[M]+ 271.06058 162.7
[M]- 271.06168 162.7
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