CID 13

1,2,4-trichlorobenzene

Structural Information

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

2D Structure

compound 2d structure
8
Annotation Hits

241
References

64434
Patents

179.93004 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.937316 127.7
[M+Na]+ 202.919258 139.1
[M-H]- 178.922764 130.0
[M+NH4]+ 197.963863 149.2
[M+K]+ 218.893198 133.6
[M+H-H2O]+ 162.927300 125.3
[M+HCOO]- 224.928241 137.8
[M+CH3COO]- 238.943891 179.3
[M+Na-2H]- 200.904706 133.7
[M]+ 179.92949142 130.0
[M]- 179.93058858 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