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]+ 168.087976 135.2
[M+Na]+ 190.069918 144.2
[M-H]- 166.073424 132.8
[M+NH4]+ 185.114523 152.1
[M+K]+ 206.043858 140.9
[M+H-H2O]+ 150.077960 127.1
[M+HCOO]- 212.078901 152.6
[M+CH3COO]- 226.094551 146.8
[M+Na-2H]- 188.055366 140.8
[M]+ 167.08015142 130.8
[M]- 167.08124858 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.