CID 3395822

735321-29-6

Structural Information

Molecular Formula
C11H13ClO
SMILES
CC1=C(C=C(C=C1)C(=O)C(C)Cl)C
InChI
InChI=1S/C11H13ClO/c1-7-4-5-10(6-8(7)2)11(13)9(3)12/h4-6,9H,1-3H3
InChIKey
DCNJHKGGMWFXTB-UHFFFAOYSA-N
Compound name
2-chloro-1-(3,4-dimethylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.06549 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07277 139.0
[M+Na]+ 219.05471 148.1
[M-H]- 195.05821 143.1
[M+NH4]+ 214.09931 159.8
[M+K]+ 235.02865 144.6
[M+H-H2O]+ 179.06275 134.8
[M+HCOO]- 241.06369 156.9
[M+CH3COO]- 255.07934 186.4
[M+Na-2H]- 217.04016 142.1
[M]+ 196.06494 142.0
[M]- 196.06604 142.0
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.