CID 262552

3434-24-0

Structural Information

Molecular Formula
C16H18N4O2S
SMILES
CCCCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NNC2=O
InChI
InChI=1S/C16H18N4O2S/c1-2-3-9-23-16-17-12-13(15(22)19-18-14(12)21)20(16)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,18,21)(H,19,22)
InChIKey
KVUMLIVRLQVRNW-UHFFFAOYSA-N
Compound name
3-benzyl-2-butylsulfanyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

330.11505 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12233 175.9
[M+Na]+ 353.10427 187.7
[M-H]- 329.10777 176.9
[M+NH4]+ 348.14887 187.2
[M+K]+ 369.07821 179.2
[M+H-H2O]+ 313.11231 167.5
[M+HCOO]- 375.11325 189.2
[M+CH3COO]- 389.12890 185.9
[M+Na-2H]- 351.08972 177.4
[M]+ 330.11450 180.4
[M]- 330.11560 180.4
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.