CID 12468022

3-(4-chlorophenyl)-5-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C9H8ClN3
SMILES
CC1=NC(=NN1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C9H8ClN3/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,1H3,(H,11,12,13)
InChIKey
QGJINLLCPIBQLV-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

193.04068 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04796 138.7
[M+Na]+ 216.02990 149.6
[M-H]- 192.03340 140.4
[M+NH4]+ 211.07450 156.2
[M+K]+ 232.00384 144.0
[M+H-H2O]+ 176.03794 130.6
[M+HCOO]- 238.03888 155.2
[M+CH3COO]- 252.05453 151.6
[M+Na-2H]- 214.01535 144.2
[M]+ 193.04013 139.0
[M]- 193.04123 139.0
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