CID 135429813

3438-77-5

Structural Information

Molecular Formula
C6H6N4OS
SMILES
CSC1=NNC(=O)C2=C1NC=N2
InChI
InChI=1S/C6H6N4OS/c1-12-6-4-3(7-2-8-4)5(11)9-10-6/h2H,1H3,(H,7,8)(H,9,11)
InChIKey
RTGVGYBMQVNBMV-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-3,6-dihydroimidazo[4,5-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

182.02623 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.03351 133.9
[M+Na]+ 205.01545 147.2
[M-H]- 181.01895 132.1
[M+NH4]+ 200.06005 151.4
[M+K]+ 220.98939 141.9
[M+H-H2O]+ 165.02349 127.6
[M+HCOO]- 227.02443 148.8
[M+CH3COO]- 241.04008 146.9
[M+Na-2H]- 203.00090 139.1
[M]+ 182.02568 136.1
[M]- 182.02678 136.1
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.