CID 347153

2,2,2-tris-(chloromethyl)-ethanol

Structural Information

Molecular Formula
C5H9Cl3O
SMILES
C(C(CCl)(CCl)CCl)O
InChI
InChI=1S/C5H9Cl3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
InChIKey
VRWHPVMGJTYPLS-UHFFFAOYSA-N
Compound name
3-chloro-2,2-bis(chloromethyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

189.9719 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.97918 135.2
[M+Na]+ 212.96112 143.8
[M-H]- 188.96462 132.7
[M+NH4]+ 208.00572 155.4
[M+K]+ 228.93506 138.6
[M+H-H2O]+ 172.96916 133.9
[M+HCOO]- 234.97010 141.5
[M+CH3COO]- 248.98575 178.6
[M+Na-2H]- 210.94657 140.5
[M]+ 189.97135 137.3
[M]- 189.97245 137.3
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