CID 66153

1,1,1-trichloro-2-propanol

Structural Information

Molecular Formula
C3H5Cl3O
SMILES
CC(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C3H5Cl3O/c1-2(7)3(4,5)6/h2,7H,1H3
InChIKey
HCMBPASAOZIEDZ-UHFFFAOYSA-N
Compound name
1,1,1-trichloropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1523
Patents

161.9406 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.94788 125.2
[M+Na]+ 184.92982 134.4
[M-H]- 160.93332 123.3
[M+NH4]+ 179.97442 146.5
[M+K]+ 200.90376 130.3
[M+H-H2O]+ 144.93786 124.6
[M+HCOO]- 206.93880 131.3
[M+CH3COO]- 220.95445 173.0
[M+Na-2H]- 182.91527 130.5
[M]+ 161.94005 126.0
[M]- 161.94115 126.0
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