CID 62586442

3-[(2-chlorophenyl)methyl]-5h,6h,7h,8h-[1,2,4]triazolo[4,3-a]pyrazine

Structural Information

Molecular Formula
C12H13ClN4
SMILES
C1CN2C(=NN=C2CC3=CC=CC=C3Cl)CN1
InChI
InChI=1S/C12H13ClN4/c13-10-4-2-1-3-9(10)7-11-15-16-12-8-14-5-6-17(11)12/h1-4,14H,5-8H2
InChIKey
LGHFCYWBVKJPCV-UHFFFAOYSA-N
Compound name
3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.08287 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.09015 155.5
[M+Na]+ 271.07209 164.4
[M-H]- 247.07559 155.7
[M+NH4]+ 266.11669 170.0
[M+K]+ 287.04603 157.6
[M+H-H2O]+ 231.08013 145.6
[M+HCOO]- 293.08107 166.5
[M+CH3COO]- 307.09672 165.7
[M+Na-2H]- 269.05754 159.9
[M]+ 248.08232 153.3
[M]- 248.08342 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.