CID 7950

1,3,5-trichlorobenzene

Structural Information

Molecular Formula
C6H3Cl3
SMILES
C1=C(C=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H
InChIKey
XKEFYDZQGKAQCN-UHFFFAOYSA-N
Compound name
1,3,5-trichlorobenzene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

35
References

7112
Patents

179.93004 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.93732 127.7
[M+Na]+ 202.91926 139.1
[M-H]- 178.92276 130.0
[M+NH4]+ 197.96386 149.2
[M+K]+ 218.89320 133.6
[M+H-H2O]+ 162.92730 125.3
[M+HCOO]- 224.92824 137.8
[M+CH3COO]- 238.94389 179.3
[M+Na-2H]- 200.90471 133.7
[M]+ 179.92949 130.0
[M]- 179.93059 130.0
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