CID 53425171

3-(3-chlorophenyl)butan-2-one

Structural Information

Molecular Formula
C10H11ClO
SMILES
CC(C1=CC(=CC=C1)Cl)C(=O)C
InChI
InChI=1S/C10H11ClO/c1-7(8(2)12)9-4-3-5-10(11)6-9/h3-7H,1-2H3
InChIKey
HSNZRSBKNMTPHB-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.04984 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.057116 135.4
[M+Na]+ 205.039058 144.0
[M-H]- 181.042564 139.3
[M+NH4]+ 200.083663 156.4
[M+K]+ 221.012998 140.7
[M+H-H2O]+ 165.047100 131.0
[M+HCOO]- 227.048041 153.6
[M+CH3COO]- 241.063691 182.2
[M+Na-2H]- 203.024506 139.7
[M]+ 182.04929142 137.6
[M]- 182.05038858 137.6
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.