CID 8259

2,2,2-trichloroethanol

Structural Information

Molecular Formula
C2H3Cl3O
SMILES
C(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
InChIKey
KPWDGTGXUYRARH-UHFFFAOYSA-N
Compound name
2,2,2-trichloroethanol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1473
References

66787
Patents

147.92494 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.93222 121.7
[M+Na]+ 170.91416 131.5
[M-H]- 146.91766 119.7
[M+NH4]+ 165.95876 143.5
[M+K]+ 186.88810 127.2
[M+H-H2O]+ 130.92220 121.1
[M+HCOO]- 192.92314 128.9
[M+CH3COO]- 206.93879 169.3
[M+Na-2H]- 168.89961 128.6
[M]+ 147.92439 122.6
[M]- 147.92549 122.6
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