CID 43166779

1094760-12-9

Structural Information

Molecular Formula
C10H10ClN3
SMILES
CC1=NC(=NN1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C10H10ClN3/c1-7-12-10(14-13-7)6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3,(H,12,13,14)
InChIKey
QEXAATUILWZHEJ-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.05632 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.063596 143.2
[M+Na]+ 230.045538 153.7
[M-H]- 206.049044 144.8
[M+NH4]+ 225.090143 160.2
[M+K]+ 246.019478 147.8
[M+H-H2O]+ 190.053580 135.0
[M+HCOO]- 252.054521 159.4
[M+CH3COO]- 266.070171 155.7
[M+Na-2H]- 228.030986 148.2
[M]+ 207.05577142 143.9
[M]- 207.05686858 143.9
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.