CID 7285

1,2,3-trichloropropane

Structural Information

Molecular Formula
C3H5Cl3
SMILES
C(C(CCl)Cl)Cl
InChI
InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2
InChIKey
CFXQEHVMCRXUSD-UHFFFAOYSA-N
Compound name
1,2,3-trichloropropane
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

92
References

8074
Patents

145.94568 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.95296 122.3
[M+Na]+ 168.93490 131.4
[M-H]- 144.93840 121.1
[M+NH4]+ 163.97950 144.6
[M+K]+ 184.90884 127.4
[M+H-H2O]+ 128.94294 121.0
[M+HCOO]- 190.94388 130.9
[M+CH3COO]- 204.95953 174.2
[M+Na-2H]- 166.92035 127.6
[M]+ 145.94513 124.0
[M]- 145.94623 124.0
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