CID 128588

Mcpmb

Structural Information

Molecular Formula
C12H15ClO2
SMILES
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC
InChI
InChI=1S/C12H15ClO2/c1-8(2)11(12(14)15-3)9-4-6-10(13)7-5-9/h4-8,11H,1-3H3
InChIKey
YLOVJTBYAMJJPN-UHFFFAOYSA-N
Compound name
methyl 2-(4-chlorophenyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

226.07605 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08333 147.8
[M+Na]+ 249.06527 155.3
[M-H]- 225.06877 151.4
[M+NH4]+ 244.10987 167.0
[M+K]+ 265.03921 152.5
[M+H-H2O]+ 209.07331 143.0
[M+HCOO]- 271.07425 164.6
[M+CH3COO]- 285.08990 190.4
[M+Na-2H]- 247.05072 149.7
[M]+ 226.07550 151.6
[M]- 226.07660 151.6
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.