CID 46941623

1035454-21-7

Structural Information

Molecular Formula
C12H14N4
SMILES
C1CN2C(=NN=C2CC3=CC=CC=C3)CN1
InChI
InChI=1S/C12H14N4/c1-2-4-10(5-3-1)8-11-14-15-12-9-13-6-7-16(11)12/h1-5,13H,6-9H2
InChIKey
UIEIJYMITLIXQW-UHFFFAOYSA-N
Compound name
3-benzyl-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

214.12184 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.129116 148.7
[M+Na]+ 237.111058 156.1
[M-H]- 213.114564 148.9
[M+NH4]+ 232.155663 163.5
[M+K]+ 253.084998 150.8
[M+H-H2O]+ 197.119100 138.6
[M+HCOO]- 259.120041 164.5
[M+CH3COO]- 273.135691 159.1
[M+Na-2H]- 235.096506 154.5
[M]+ 214.12129142 144.3
[M]- 214.12238858 144.3
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.