CID 391410

Nsc690583

Structural Information

Molecular Formula
C11H12N4S
SMILES
C=CCN1C=C2C(=NC=N2)C(=N1)SCC=C
InChI
InChI=1S/C11H12N4S/c1-3-5-15-7-9-10(13-8-12-9)11(14-15)16-6-4-2/h3-4,7-8H,1-2,5-6H2
InChIKey
ITWNXMYDTSOYFI-UHFFFAOYSA-N
Compound name
5-prop-2-enyl-7-prop-2-enylsulfanylimidazo[4,5-d]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.07826 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08554 151.6
[M+Na]+ 255.06748 162.9
[M-H]- 231.07098 151.3
[M+NH4]+ 250.11208 168.2
[M+K]+ 271.04142 157.5
[M+H-H2O]+ 215.07552 143.7
[M+HCOO]- 277.07646 166.4
[M+CH3COO]- 291.09211 163.5
[M+Na-2H]- 253.05293 154.1
[M]+ 232.07771 155.6
[M]- 232.07881 155.6
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.