CID 13714259

90537-59-0

Structural Information

Molecular Formula
C9H8ClN3
SMILES
CC1=NN(C(=N1)Cl)C2=CC=CC=C2
InChI
InChI=1S/C9H8ClN3/c1-7-11-9(10)13(12-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
ZQDRIKMBXZAZGH-UHFFFAOYSA-N
Compound name
5-chloro-3-methyl-1-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

193.04068 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.047956 138.1
[M+Na]+ 216.029898 149.5
[M-H]- 192.033404 141.2
[M+NH4]+ 211.074503 156.3
[M+K]+ 232.003838 144.8
[M+H-H2O]+ 176.037940 129.7
[M+HCOO]- 238.038881 156.1
[M+CH3COO]- 252.054531 151.7
[M+Na-2H]- 214.015346 144.1
[M]+ 193.04013142 140.2
[M]- 193.04122858 140.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe