CID 103039

3,3-dichloro-2,2-dimethylpropanoic acid

Structural Information

Molecular Formula
C5H8Cl2O2
SMILES
CC(C)(C(Cl)Cl)C(=O)O
InChI
InChI=1S/C5H8Cl2O2/c1-5(2,3(6)7)4(8)9/h3H,1-2H3,(H,8,9)
InChIKey
BESOJICOWPJPLC-UHFFFAOYSA-N
Compound name
3,3-dichloro-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

117
Patents

169.99013 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.997406 128.5
[M+Na]+ 192.979348 137.2
[M-H]- 168.982854 127.6
[M+NH4]+ 188.023953 149.6
[M+K]+ 208.953288 134.0
[M+H-H2O]+ 152.987390 127.1
[M+HCOO]- 214.988331 139.0
[M+CH3COO]- 229.003981 175.3
[M+Na-2H]- 190.964796 133.0
[M]+ 169.98958142 130.7
[M]- 169.99067858 130.7
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