CID 573283

3-bromo-1,1,1-trichloropropane

Structural Information

Molecular Formula
C3H4BrCl3
SMILES
C(CBr)C(Cl)(Cl)Cl
InChI
InChI=1S/C3H4BrCl3/c4-2-1-3(5,6)7/h1-2H2
InChIKey
PUNXOOKBNWKKKR-UHFFFAOYSA-N
Compound name
3-bromo-1,1,1-trichloropropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

223.8562 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.86348 131.9
[M+Na]+ 246.84542 145.9
[M-H]- 222.84892 134.0
[M+NH4]+ 241.89002 155.1
[M+K]+ 262.81936 132.0
[M+H-H2O]+ 206.85346 135.8
[M+HCOO]- 268.85440 138.3
[M+CH3COO]- 282.87005 183.3
[M+Na-2H]- 244.83087 140.1
[M]+ 223.85565 151.1
[M]- 223.85675 151.1
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