CID 260872

3434-16-0

Structural Information

Molecular Formula
C19H15BrN4O2S
SMILES
C1=CC=C(C=C1)CN2C3=C(C(=O)NNC3=O)N=C2SCC4=CC=C(C=C4)Br
InChI
InChI=1S/C19H15BrN4O2S/c20-14-8-6-13(7-9-14)11-27-19-21-15-16(18(26)23-22-17(15)25)24(19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,22,25)(H,23,26)
InChIKey
SFKPFZRSKKTVJP-UHFFFAOYSA-N
Compound name
3-benzyl-2-[(4-bromophenyl)methylsulfanyl]-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.00992 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.01720 183.2
[M+Na]+ 464.99914 198.1
[M-H]- 441.00264 190.4
[M+NH4]+ 460.04374 194.1
[M+K]+ 480.97308 182.2
[M+H-H2O]+ 425.00718 181.9
[M+HCOO]- 487.00812 195.4
[M+CH3COO]- 501.02377 194.9
[M+Na-2H]- 462.98459 187.2
[M]+ 442.00937 205.0
[M]- 442.01047 205.0
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.