CID 146082575

2014670-74-5

Structural Information

Molecular Formula
C12H13ClO2
SMILES
CC(C/C=C/Cl)(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H13ClO2/c1-12(11(14)15,8-5-9-13)10-6-3-2-4-7-10/h2-7,9H,8H2,1H3,(H,14,15)/b9-5+
InChIKey
BNBRAQNCJGRVIY-WEVVVXLNSA-N
Compound name
(E)-5-chloro-2-methyl-2-phenylpent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.06041 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06769 148.4
[M+Na]+ 247.04963 155.8
[M-H]- 223.05313 150.4
[M+NH4]+ 242.09423 166.8
[M+K]+ 263.02357 150.8
[M+H-H2O]+ 207.05767 143.9
[M+HCOO]- 269.05861 164.3
[M+CH3COO]- 283.07426 184.3
[M+Na-2H]- 245.03508 153.6
[M]+ 224.05986 149.9
[M]- 224.06096 149.9
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.