CID 3017261

Schembl7633180

Structural Information

Molecular Formula
C9H7Cl3
SMILES
C=CC1=CC=CC=C1C(Cl)(Cl)Cl
InChI
InChI=1S/C9H7Cl3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h2-6H,1H2
InChIKey
AHTDISBPEICIPT-UHFFFAOYSA-N
Compound name
1-ethenyl-2-(trichloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

219.96133 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.968606 142.2
[M+Na]+ 242.950548 152.3
[M-H]- 218.954054 144.2
[M+NH4]+ 237.995153 162.0
[M+K]+ 258.924488 145.7
[M+H-H2O]+ 202.958590 139.3
[M+HCOO]- 264.959531 150.1
[M+CH3COO]- 278.975181 185.7
[M+Na-2H]- 240.935996 147.7
[M]+ 219.96078142 144.1
[M]- 219.96187858 144.1
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