CID 5977

Chlorobutanol

Structural Information

Molecular Formula
C4H7Cl3O
SMILES
CC(C)(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
InChIKey
OSASVXMJTNOKOY-UHFFFAOYSA-N
Compound name
1,1,1-trichloro-2-methylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

357
References

6671
Patents

175.95625 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.963526 130.8
[M+Na]+ 198.945468 140.2
[M-H]- 174.948974 129.0
[M+NH4]+ 193.990073 151.7
[M+K]+ 214.919408 135.7
[M+H-H2O]+ 158.953510 130.2
[M+HCOO]- 220.954451 135.9
[M+CH3COO]- 234.970101 175.5
[M+Na-2H]- 196.930916 137.4
[M]+ 175.95570142 132.0
[M]- 175.95679858 132.0
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