CID 13412

2,3,4,5,6-pentachlorotoluene

Structural Information

Molecular Formula
C7H3Cl5
SMILES
CC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C7H3Cl5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
InChIKey
AVSIMRGRHWKCAY-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

410
Patents

261.86774 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.87502 147.8
[M+Na]+ 284.85696 159.1
[M-H]- 260.86046 146.6
[M+NH4]+ 279.90156 164.9
[M+K]+ 300.83090 153.6
[M+H-H2O]+ 244.86500 146.3
[M+HCOO]- 306.86594 146.0
[M+CH3COO]- 320.88159 198.2
[M+Na-2H]- 282.84241 147.7
[M]+ 261.86719 148.2
[M]- 261.86829 148.2
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