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]+ 208.063596 142.7
[M+Na]+ 230.045538 153.6
[M-H]- 206.049044 145.6
[M+NH4]+ 225.090143 160.4
[M+K]+ 246.019478 148.7
[M+H-H2O]+ 190.053580 134.1
[M+HCOO]- 252.054521 160.4
[M+CH3COO]- 266.070171 155.9
[M+Na-2H]- 228.030986 148.1
[M]+ 207.05577142 145.2
[M]- 207.05686858 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.