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]+ 169.027556 129.1
[M+Na]+ 191.009498 141.9
[M-H]- 167.013004 128.6
[M+NH4]+ 186.054103 148.0
[M+K]+ 206.983438 137.7
[M+H-H2O]+ 151.017540 120.8
[M+HCOO]- 213.018481 146.5
[M+CH3COO]- 227.034131 143.0
[M+Na-2H]- 188.994946 138.8
[M]+ 168.01973142 132.9
[M]- 168.02082858 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.