CID 7587

4'-chloroacetoacetanilide

Structural Information

Molecular Formula
C10H10ClNO2
SMILES
CC(=O)CC(=O)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)
InChIKey
JMRJWEJJUKUBEA-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

171
Patents

211.04001 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.04729 143.2
[M+Na]+ 234.02923 155.4
[M+NH4]+ 229.07383 151.1
[M+K]+ 250.00317 149.3
[M-H]- 210.03273 145.0
[M+Na-2H]- 232.01468 149.5
[M]+ 211.03946 145.5
[M]- 211.04056 145.5
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

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