CID 11521315

3-(chloromethyl)-4-methyl-5-phenyl-4h-1,2,4-triazole hydrochloride

Structural Information

Molecular Formula
C10H10ClN3
SMILES
CN1C(=NN=C1C2=CC=CC=C2)CCl
InChI
InChI=1S/C10H10ClN3/c1-14-9(7-11)12-13-10(14)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey
YWCNEHHNZOWLTF-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-4-methyl-5-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.05632 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.06360 142.7
[M+Na]+ 230.04554 153.6
[M-H]- 206.04904 145.6
[M+NH4]+ 225.09014 160.4
[M+K]+ 246.01948 148.7
[M+H-H2O]+ 190.05358 134.1
[M+HCOO]- 252.05452 160.4
[M+CH3COO]- 266.07017 155.9
[M+Na-2H]- 228.03099 148.1
[M]+ 207.05577 145.2
[M]- 207.05687 145.2
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

No patent data available for this compound.