CID 108469

1,1,1-trichloro-3-phenyl-2-propene

Structural Information

Molecular Formula
C9H7Cl3
SMILES
C1=CC=C(C=C1)C=CC(Cl)(Cl)Cl
InChI
InChI=1S/C9H7Cl3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-7H
InChIKey
NUDSHVLUIKPZLF-UHFFFAOYSA-N
Compound name
3,3,3-trichloroprop-1-enylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

219.96133 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.96861 143.1
[M+Na]+ 242.95055 152.4
[M-H]- 218.95405 144.8
[M+NH4]+ 237.99515 162.7
[M+K]+ 258.92449 145.8
[M+H-H2O]+ 202.95859 139.9
[M+HCOO]- 264.95953 151.0
[M+CH3COO]- 278.97518 184.0
[M+Na-2H]- 240.93600 149.2
[M]+ 219.96078 144.6
[M]- 219.96188 144.6
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