CID 6401375

40995-46-8

Structural Information

Molecular Formula
C6H6N4O
SMILES
CN1C2=C(C=N1)C(=O)NN=C2
InChI
InChI=1S/C6H6N4O/c1-10-5-3-7-9-6(11)4(5)2-8-10/h2-3H,1H3,(H,9,11)
InChIKey
KYHNYDPMLWCPCR-UHFFFAOYSA-N
Compound name
1-methyl-5H-pyrazolo[3,4-d]pyridazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

150.05415 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.06143 127.2
[M+Na]+ 173.04337 140.2
[M-H]- 149.04687 126.4
[M+NH4]+ 168.08797 145.8
[M+K]+ 189.01731 136.5
[M+H-H2O]+ 133.05141 119.7
[M+HCOO]- 195.05235 148.4
[M+CH3COO]- 209.06800 141.3
[M+Na-2H]- 171.02882 136.3
[M]+ 150.05360 128.8
[M]- 150.05470 128.8
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

patents stripe