CID 235084

3-chloro-1-(4-methylphenyl)propan-1-one

Structural Information

Molecular Formula
C10H11ClO
SMILES
CC1=CC=C(C=C1)C(=O)CCCl
InChI
InChI=1S/C10H11ClO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6-7H2,1H3
InChIKey
DAOWEVLVOUMCEY-UHFFFAOYSA-N
Compound name
3-chloro-1-(4-methylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

182.04984 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.057116 135.8
[M+Na]+ 205.039058 144.6
[M-H]- 181.042564 139.5
[M+NH4]+ 200.083663 156.9
[M+K]+ 221.012998 140.8
[M+H-H2O]+ 165.047100 131.2
[M+HCOO]- 227.048041 155.0
[M+CH3COO]- 241.063691 181.3
[M+Na-2H]- 203.024506 141.2
[M]+ 182.04929142 138.6
[M]- 182.05038858 138.6
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