CID 146082461

2014836-55-4

Structural Information

Molecular Formula
C12H12Cl2O2
SMILES
CC(CC=C(Cl)Cl)(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H12Cl2O2/c1-12(11(15)16,8-7-10(13)14)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16)
InChIKey
NJPDKVBMIPGAGJ-UHFFFAOYSA-N
Compound name
5,5-dichloro-2-methyl-2-phenylpent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.02142 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.02870 152.9
[M+Na]+ 281.01064 160.5
[M-H]- 257.01414 154.5
[M+NH4]+ 276.05524 170.4
[M+K]+ 296.98458 154.5
[M+H-H2O]+ 241.01868 149.4
[M+HCOO]- 303.01962 162.9
[M+CH3COO]- 317.03527 189.8
[M+Na-2H]- 278.99609 156.3
[M]+ 258.02087 155.0
[M]- 258.02197 155.0
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.