CID 54130657

41135-45-9

Structural Information

Molecular Formula
C4H7Cl3
SMILES
CCC(CCl)(Cl)Cl
InChI
InChI=1S/C4H7Cl3/c1-2-4(6,7)3-5/h2-3H2,1H3
InChIKey
ORIUHEBKTCFXAP-UHFFFAOYSA-N
Compound name
1,2,2-trichlorobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

159.96133 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.96861 128.0
[M+Na]+ 182.95055 137.4
[M-H]- 158.95405 127.0
[M+NH4]+ 177.99515 150.0
[M+K]+ 198.92449 133.0
[M+H-H2O]+ 142.95859 126.7
[M+HCOO]- 204.95953 135.7
[M+CH3COO]- 218.97518 176.6
[M+Na-2H]- 180.93600 134.3
[M]+ 159.96078 130.1
[M]- 159.96188 130.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe