CID 20862

3,3,3-trichloro-2-methyl-1-propene

Structural Information

Molecular Formula
C4H5Cl3
SMILES
CC(=C)C(Cl)(Cl)Cl
InChI
InChI=1S/C4H5Cl3/c1-3(2)4(5,6)7/h1H2,2H3
InChIKey
AIZNASPCDNJRSP-UHFFFAOYSA-N
Compound name
3,3,3-trichloro-2-methylprop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

157.94568 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.952956 126.1
[M+Na]+ 180.934898 135.6
[M-H]- 156.938404 125.3
[M+NH4]+ 175.979503 148.1
[M+K]+ 196.908838 131.0
[M+H-H2O]+ 140.942940 125.1
[M+HCOO]- 202.943881 133.2
[M+CH3COO]- 216.959531 175.7
[M+Na-2H]- 178.920346 131.3
[M]+ 157.94513142 127.0
[M]- 157.94622858 127.0
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