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]+ 197.072766 139.0
[M+Na]+ 219.054708 148.1
[M-H]- 195.058214 143.1
[M+NH4]+ 214.099313 159.8
[M+K]+ 235.028648 144.6
[M+H-H2O]+ 179.062750 134.8
[M+HCOO]- 241.063691 156.9
[M+CH3COO]- 255.079341 186.4
[M+Na-2H]- 217.040156 142.1
[M]+ 196.06494142 142.0
[M]- 196.06603858 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.