CID 2363693

2-chloro-1-(2,5-dimethylphenyl)ethan-1-one

Structural Information

Molecular Formula
C10H11ClO
SMILES
CC1=CC(=C(C=C1)C)C(=O)CCl
InChI
InChI=1S/C10H11ClO/c1-7-3-4-8(2)9(5-7)10(12)6-11/h3-5H,6H2,1-2H3
InChIKey
JVDITFWYVNXMQP-UHFFFAOYSA-N
Compound name
2-chloro-1-(2,5-dimethylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

182.04984 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.05712 134.8
[M+Na]+ 205.03906 144.6
[M-H]- 181.04256 138.9
[M+NH4]+ 200.08366 156.2
[M+K]+ 221.01300 140.9
[M+H-H2O]+ 165.04710 130.6
[M+HCOO]- 227.04804 154.0
[M+CH3COO]- 241.06369 182.5
[M+Na-2H]- 203.02451 139.6
[M]+ 182.04929 138.0
[M]- 182.05039 138.0
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