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]+ 249.090146 155.5
[M+Na]+ 271.072088 164.4
[M-H]- 247.075594 155.7
[M+NH4]+ 266.116693 170.0
[M+K]+ 287.046028 157.6
[M+H-H2O]+ 231.080130 145.6
[M+HCOO]- 293.081071 166.5
[M+CH3COO]- 307.096721 165.7
[M+Na-2H]- 269.057536 159.9
[M]+ 248.08232142 153.3
[M]- 248.08341858 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.