CID 23128

2,4,5-trichlorotoluene

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

3
References

361
Patents

193.94568 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.952956 131.7
[M+Na]+ 216.934898 143.6
[M-H]- 192.938404 134.2
[M+NH4]+ 211.979503 153.0
[M+K]+ 232.908838 137.9
[M+H-H2O]+ 176.942940 129.4
[M+HCOO]- 238.943881 141.5
[M+CH3COO]- 252.959531 183.3
[M+Na-2H]- 214.920346 136.5
[M]+ 193.94513142 134.7
[M]- 193.94622858 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