CID 136826

1067-09-0

Structural Information

Molecular Formula
C5H9Cl3
SMILES
CC(CCl)(CCl)CCl
InChI
InChI=1S/C5H9Cl3/c1-5(2-6,3-7)4-8/h2-4H2,1H3
InChIKey
BYXOMFFBGDPXHB-UHFFFAOYSA-N
Compound name
1,3-dichloro-2-(chloromethyl)-2-methylpropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

231
Patents

173.97699 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.98427 132.7
[M+Na]+ 196.96621 141.6
[M-H]- 172.96971 131.4
[M+NH4]+ 192.01081 154.1
[M+K]+ 212.94015 136.9
[M+H-H2O]+ 156.97425 131.1
[M+HCOO]- 218.97519 140.0
[M+CH3COO]- 232.99084 179.5
[M+Na-2H]- 194.95166 138.4
[M]+ 173.97644 135.1
[M]- 173.97754 135.1
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