CID 62471308

1250529-72-6

Structural Information

Molecular Formula
C8H7ClN4
SMILES
C1=CN=C(C=C1CN2C=NC=N2)Cl
InChI
InChI=1S/C8H7ClN4/c9-8-3-7(1-2-11-8)4-13-6-10-5-12-13/h1-3,5-6H,4H2
InChIKey
UHOXEAAXEZKCGY-UHFFFAOYSA-N
Compound name
2-chloro-4-(1,2,4-triazol-1-ylmethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.03592 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.043196 137.7
[M+Na]+ 217.025138 148.4
[M-H]- 193.028644 138.9
[M+NH4]+ 212.069743 154.0
[M+K]+ 232.999078 143.8
[M+H-H2O]+ 177.033180 128.0
[M+HCOO]- 239.034121 154.4
[M+CH3COO]- 253.049771 150.5
[M+Na-2H]- 215.010586 144.7
[M]+ 194.03537142 139.4
[M]- 194.03646858 139.4
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.