CID 6895

1,2,3-trichlorobenzene

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

165
References

57366
Patents

179.93004 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.93732 129.2
[M+Na]+ 202.91926 145.7
[M+NH4]+ 197.96386 139.8
[M+K]+ 218.89320 136.8
[M-H]- 178.92276 132.2
[M+Na-2H]- 200.90471 138.0
[M]+ 179.92949 133.5
[M]- 179.93059 133.5
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