CID 12678200

Methyl 2-chloro-3-phenylpropionate

Structural Information

Molecular Formula
C10H11ClO2
SMILES
COC(=O)C(CC1=CC=CC=C1)Cl
InChI
InChI=1S/C10H11ClO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKey
DWKOUAHXOPJAHG-UHFFFAOYSA-N
Compound name
methyl 2-chloro-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

198.04475 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.052026 139.8
[M+Na]+ 221.033968 147.4
[M-H]- 197.037474 143.3
[M+NH4]+ 216.078573 159.8
[M+K]+ 237.007908 144.6
[M+H-H2O]+ 181.042010 134.9
[M+HCOO]- 243.042951 158.2
[M+CH3COO]- 257.058601 182.4
[M+Na-2H]- 219.019416 144.6
[M]+ 198.04420142 143.0
[M]- 198.04529858 143.0
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