CID 36243

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

191.95116 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.958436 130.8
[M+Na]+ 214.940378 139.1
[M-H]- 190.943884 127.7
[M+NH4]+ 209.984983 150.3
[M+K]+ 230.914318 134.8
[M+H-H2O]+ 174.948420 130.6
[M+HCOO]- 236.949361 134.8
[M+CH3COO]- 250.965011 176.0
[M+Na-2H]- 212.925826 134.3
[M]+ 191.95061142 131.2
[M]- 191.95170858 131.2
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