CID 5466431

Nsc690591

Structural Information

Molecular Formula
C7H8N4S
SMILES
CC1=NC2=C(N=NC=C2N1)SC
InChI
InChI=1S/C7H8N4S/c1-4-9-5-3-8-11-7(12-2)6(5)10-4/h3H,1-2H3,(H,9,10)
InChIKey
DFXZMPHVVAMEEI-UHFFFAOYSA-N
Compound name
2-methyl-4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.04697 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05425 134.7
[M+Na]+ 203.03619 148.0
[M-H]- 179.03969 134.1
[M+NH4]+ 198.08079 153.1
[M+K]+ 219.01013 143.4
[M+H-H2O]+ 163.04423 128.0
[M+HCOO]- 225.04517 150.4
[M+CH3COO]- 239.06082 148.1
[M+Na-2H]- 201.02164 139.8
[M]+ 180.04642 138.4
[M]- 180.04752 138.4
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.