CID 456564

3-dimethylamino-2-(4-chlorobenzoyl)propene

Structural Information

Molecular Formula
C12H14ClNO
SMILES
CN(C)CC(=C)C(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H14ClNO/c1-9(8-14(2)3)12(15)10-4-6-11(13)7-5-10/h4-7H,1,8H2,2-3H3
InChIKey
IZUVKOFTWPUPCG-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

223.07639 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.08367 148.4
[M+Na]+ 246.06561 155.7
[M-H]- 222.06911 153.3
[M+NH4]+ 241.11021 168.0
[M+K]+ 262.03955 152.6
[M+H-H2O]+ 206.07365 143.0
[M+HCOO]- 268.07459 167.7
[M+CH3COO]- 282.09024 195.6
[M+Na-2H]- 244.05106 151.0
[M]+ 223.07584 151.3
[M]- 223.07694 151.3
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