CID 10749358

Nostocine a

Structural Information

Molecular Formula
C5H5N5O
SMILES
CN1C2=NNC(=O)C2=NC=N1
InChI
InChI=1S/C5H5N5O/c1-10-4-3(6-2-7-10)5(11)9-8-4/h2H,1H3,(H,9,11)
InChIKey
VRDQYUNDHHXYJA-UHFFFAOYSA-N
Compound name
7-methyl-2H-pyrazolo[4,3-e][1,2,4]triazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

151.04941 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.05669 129.6
[M+Na]+ 174.03863 142.0
[M-H]- 150.04213 127.1
[M+NH4]+ 169.08323 146.5
[M+K]+ 190.01257 138.5
[M+H-H2O]+ 134.04667 121.3
[M+HCOO]- 196.04761 148.2
[M+CH3COO]- 210.06326 142.6
[M+Na-2H]- 172.02408 137.9
[M]+ 151.04886 129.8
[M]- 151.04996 129.8
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

patents stripe