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]+ 170.99741 128.5
[M+Na]+ 192.97935 137.2
[M-H]- 168.98285 127.6
[M+NH4]+ 188.02395 149.6
[M+K]+ 208.95329 134.0
[M+H-H2O]+ 152.98739 127.1
[M+HCOO]- 214.98833 139.0
[M+CH3COO]- 229.00398 175.3
[M+Na-2H]- 190.96480 133.0
[M]+ 169.98958 130.7
[M]- 169.99068 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.