CID 4178001

51631-50-6

Structural Information

Molecular Formula
C11H12Cl2O
SMILES
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)Cl
InChI
InChI=1S/C11H12Cl2O/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3
InChIKey
BWPYAVCZZUTOBY-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-3-methylbutanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

257
Patents

230.02652 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.03380 144.9
[M+Na]+ 253.01574 153.2
[M-H]- 229.01924 148.0
[M+NH4]+ 248.06034 164.3
[M+K]+ 268.98968 148.5
[M+H-H2O]+ 213.02378 141.2
[M+HCOO]- 275.02472 156.8
[M+CH3COO]- 289.04037 190.7
[M+Na-2H]- 251.00119 146.8
[M]+ 230.02597 148.1
[M]- 230.02707 148.1
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.