CID 129918889

3-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyrazine

Structural Information

Molecular Formula
C6H5ClN4
SMILES
C1=CN2C(=NN=C2CCl)C=N1
InChI
InChI=1S/C6H5ClN4/c7-3-5-9-10-6-4-8-1-2-11(5)6/h1-2,4H,3H2
InChIKey
FJVFDHMTWAKJOX-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.02028 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.02756 129.1
[M+Na]+ 191.00950 141.9
[M-H]- 167.01300 128.6
[M+NH4]+ 186.05410 148.0
[M+K]+ 206.98344 137.7
[M+H-H2O]+ 151.01754 120.8
[M+HCOO]- 213.01848 146.5
[M+CH3COO]- 227.03413 143.0
[M+Na-2H]- 188.99495 138.8
[M]+ 168.01973 132.9
[M]- 168.02083 132.9
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.