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]+ 224.083666 148.6
[M+Na]+ 246.065608 156.0
[M-H]- 222.069114 153.6
[M+NH4]+ 241.110213 168.3
[M+K]+ 262.039548 152.9
[M+H-H2O]+ 206.073650 143.3
[M+HCOO]- 268.074591 167.9
[M+CH3COO]- 282.090241 194.9
[M+Na-2H]- 244.051056 151.2
[M]+ 223.07584142 151.4
[M]- 223.07693858 151.4
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.