CID 126836948

2094616-87-0

Structural Information

Molecular Formula
C6H9N5O
SMILES
C1CN2C(=NN=C2C(=O)N1)CN
InChI
InChI=1S/C6H9N5O/c7-3-4-9-10-5-6(12)8-1-2-11(4)5/h1-3,7H2,(H,8,12)
InChIKey
BABSETOAVVPKQC-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.0807 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.08798 135.2
[M+Na]+ 190.06992 144.2
[M-H]- 166.07342 132.8
[M+NH4]+ 185.11452 152.1
[M+K]+ 206.04386 140.9
[M+H-H2O]+ 150.07796 127.1
[M+HCOO]- 212.07890 152.6
[M+CH3COO]- 226.09455 146.8
[M+Na-2H]- 188.05537 140.8
[M]+ 167.08015 130.8
[M]- 167.08125 130.8
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.