CID 13713529

88541-40-6

Structural Information

Molecular Formula
C9H8Cl2O
SMILES
CC1=C(C=C(C=C1Cl)C(=O)C)Cl
InChI
InChI=1S/C9H8Cl2O/c1-5-8(10)3-7(6(2)12)4-9(5)11/h3-4H,1-2H3
InChIKey
YGAYEQVMJHGDJD-UHFFFAOYSA-N
Compound name
1-(3,5-dichloro-4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

201.99522 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.002496 135.1
[M+Na]+ 224.984438 146.5
[M-H]- 200.987944 139.0
[M+NH4]+ 220.029043 156.3
[M+K]+ 240.958378 141.6
[M+H-H2O]+ 184.992480 132.1
[M+HCOO]- 246.993421 149.5
[M+CH3COO]- 261.009071 185.4
[M+Na-2H]- 222.969886 139.1
[M]+ 201.99467142 139.3
[M]- 201.99576858 139.3
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

patents stripe