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

12
Patents

159.96133 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.968606 128.0
[M+Na]+ 182.950548 137.4
[M-H]- 158.954054 127.0
[M+NH4]+ 177.995153 150.0
[M+K]+ 198.924488 133.0
[M+H-H2O]+ 142.958590 126.7
[M+HCOO]- 204.959531 135.7
[M+CH3COO]- 218.975181 176.6
[M+Na-2H]- 180.935996 134.3
[M]+ 159.96078142 130.1
[M]- 159.96187858 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