CID 212986

1,1,1-trichloro-3-methylbutane-2,3-diol

Structural Information

Molecular Formula
C5H9Cl3O2
SMILES
CC(C)(C(C(Cl)(Cl)Cl)O)O
InChI
InChI=1S/C5H9Cl3O2/c1-4(2,10)3(9)5(6,7)8/h3,9-10H,1-2H3
InChIKey
WWQAIJNBPAEZTE-UHFFFAOYSA-N
Compound name
1,1,1-trichloro-3-methylbutane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.96681 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.97409 136.2
[M+Na]+ 228.95603 144.6
[M-H]- 204.95953 133.2
[M+NH4]+ 224.00063 155.3
[M+K]+ 244.92997 140.0
[M+H-H2O]+ 188.96407 135.9
[M+HCOO]- 250.96501 139.1
[M+CH3COO]- 264.98066 178.5
[M+Na-2H]- 226.94148 141.0
[M]+ 205.96626 136.9
[M]- 205.96736 136.9
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.