CID 25607

13014-18-1

Structural Information

Molecular Formula
C7H3Cl5
SMILES
C1=CC(=C(C=C1Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C7H3Cl5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H
InChIKey
KZSNBJMYJWDVTK-UHFFFAOYSA-N
Compound name
2,4-dichloro-1-(trichloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

158
Patents

261.86774 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.87502 150.7
[M+Na]+ 284.85696 160.2
[M-H]- 260.86046 149.2
[M+NH4]+ 279.90156 167.2
[M+K]+ 300.83090 154.6
[M+H-H2O]+ 244.86500 148.5
[M+HCOO]- 306.86594 147.5
[M+CH3COO]- 320.88159 194.9
[M+Na-2H]- 282.84241 152.8
[M]+ 261.86719 149.8
[M]- 261.86829 149.8
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