CID 4785622

3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one

Structural Information

Molecular Formula
C12H14ClNO
SMILES
CC(=O)C(=CN(C)C)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H14ClNO/c1-9(15)12(8-14(2)3)10-4-6-11(13)7-5-10/h4-8H,1-3H3
InChIKey
NQEZMSRBECRTMN-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.07639 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.08367 149.0
[M+Na]+ 246.06561 161.5
[M+NH4]+ 241.11021 157.4
[M+K]+ 262.03955 154.8
[M-H]- 222.06911 151.5
[M+Na-2H]- 244.05106 155.4
[M]+ 223.07584 151.7
[M]- 223.07694 151.7
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

No patent data available for this compound.