CID 6434283

Brn 2254449

Structural Information

Molecular Formula
C12H13ClO
SMILES
CC1=CC(=C(C(=C1)C)C(=O)/C=C/Cl)C
InChI
InChI=1S/C12H13ClO/c1-8-6-9(2)12(10(3)7-8)11(14)4-5-13/h4-7H,1-3H3/b5-4+
InChIKey
GSQNNWOQBPIEJB-SNAWJCMRSA-N
Compound name
(E)-3-chloro-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.06549 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.07277 142.0
[M+Na]+ 231.05471 152.2
[M-H]- 207.05821 146.2
[M+NH4]+ 226.09931 162.7
[M+K]+ 247.02865 147.5
[M+H-H2O]+ 191.06275 137.8
[M+HCOO]- 253.06369 160.8
[M+CH3COO]- 267.07934 188.1
[M+Na-2H]- 229.04016 145.1
[M]+ 208.06494 145.6
[M]- 208.06604 145.6
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.