CID 16378

2,3,6-trichlorotoluene

Structural Information

Molecular Formula
C7H5Cl3
SMILES
CC1=C(C=CC(=C1Cl)Cl)Cl
InChI
InChI=1S/C7H5Cl3/c1-4-5(8)2-3-6(9)7(4)10/h2-3H,1H3
InChIKey
UZYYBZNZSSNYSA-UHFFFAOYSA-N
Compound name
1,2,4-trichloro-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

329
Patents

193.94568 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.95296 131.7
[M+Na]+ 216.93490 143.6
[M-H]- 192.93840 134.2
[M+NH4]+ 211.97950 153.0
[M+K]+ 232.90884 137.9
[M+H-H2O]+ 176.94294 129.4
[M+HCOO]- 238.94388 141.5
[M+CH3COO]- 252.95953 183.3
[M+Na-2H]- 214.92035 136.5
[M]+ 193.94513 134.7
[M]- 193.94623 134.7
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