CID 21955829

3-(2,4-dichlorophenyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C10H10Cl2O2
SMILES
CC(CC1=C(C=C(C=C1)Cl)Cl)C(=O)O
InChI
InChI=1S/C10H10Cl2O2/c1-6(10(13)14)4-7-2-3-8(11)5-9(7)12/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKey
WHLRMUPIJBFDSX-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

232.00578 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.013056 143.3
[M+Na]+ 254.994998 152.7
[M-H]- 230.998504 145.4
[M+NH4]+ 250.039603 162.2
[M+K]+ 270.968938 147.5
[M+H-H2O]+ 215.003040 140.1
[M+HCOO]- 277.003981 155.3
[M+CH3COO]- 291.019631 187.4
[M+Na-2H]- 252.980446 145.7
[M]+ 232.00523142 146.6
[M]- 232.00632858 146.6
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

patents stripe