CID 21269944

3-(4-chlorophenyl)butan-2-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
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

literature stripe

Patent stripe

patents stripe