CID 3036

Clofenotane

Structural Information

Molecular Formula
C14H9Cl5
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
InChIKey
YVGGHNCTFXOJCH-UHFFFAOYSA-N
Compound name
1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

9378
References

87503
Patents

351.9147 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.92198 172.5
[M+Na]+ 374.90392 180.6
[M-H]- 350.90742 173.2
[M+NH4]+ 369.94852 185.6
[M+K]+ 390.87786 173.9
[M+H-H2O]+ 334.91196 168.0
[M+HCOO]- 396.91290 167.8
[M+CH3COO]- 410.92855 180.3
[M+Na-2H]- 372.88937 172.6
[M]+ 351.91415 172.5
[M]- 351.91525 172.5
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