CID 138452

1,3,5-trichloro-2,4,6-trimethylbenzene

Structural Information

Molecular Formula
C9H9Cl3
SMILES
CC1=C(C(=C(C(=C1Cl)C)Cl)C)Cl
InChI
InChI=1S/C9H9Cl3/c1-4-7(10)5(2)9(12)6(3)8(4)11/h1-3H3
InChIKey
VMNISWKTOHUZQN-UHFFFAOYSA-N
Compound name
1,3,5-trichloro-2,4,6-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

784
Patents

221.97699 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.98427 139.3
[M+Na]+ 244.96621 152.2
[M-H]- 220.96971 142.2
[M+NH4]+ 240.01081 160.2
[M+K]+ 260.94015 146.1
[M+H-H2O]+ 204.97425 137.2
[M+HCOO]- 266.97519 148.6
[M+CH3COO]- 280.99084 191.2
[M+Na-2H]- 242.95166 141.9
[M]+ 221.97644 143.8
[M]- 221.97754 143.8
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