CID 6443

2,2,3-trichlorobutane-1,1-diol

Structural Information

Molecular Formula
C4H7Cl3O2
SMILES
CC(C(C(O)O)(Cl)Cl)Cl
InChI
InChI=1S/C4H7Cl3O2/c1-2(5)4(6,7)3(8)9/h2-3,8-9H,1H3
InChIKey
QVYLNOUOIXTUGA-UHFFFAOYSA-N
Compound name
2,2,3-trichlorobutane-1,1-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

191.95116 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.95844 130.6
[M+Na]+ 214.94038 138.8
[M-H]- 190.94388 127.5
[M+NH4]+ 209.98498 150.1
[M+K]+ 230.91432 134.5
[M+H-H2O]+ 174.94842 130.3
[M+HCOO]- 236.94936 134.6
[M+CH3COO]- 250.96501 176.7
[M+Na-2H]- 212.92583 134.1
[M]+ 191.95061 131.1
[M]- 191.95171 131.1
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