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]+ 208.06360 143.2
[M+Na]+ 230.04554 153.7
[M-H]- 206.04904 144.8
[M+NH4]+ 225.09014 160.2
[M+K]+ 246.01948 147.8
[M+H-H2O]+ 190.05358 135.0
[M+HCOO]- 252.05452 159.4
[M+CH3COO]- 266.07017 155.7
[M+Na-2H]- 228.03099 148.2
[M]+ 207.05577 143.9
[M]- 207.05687 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.