CID 3001003

Nsc66080

Structural Information

Molecular Formula
C12H10N4S3
SMILES
C1=CC=C(C=C1)CN2C3=C(C(=S)NNC3=S)NC2=S
InChI
InChI=1S/C12H10N4S3/c17-10-8-9(11(18)15-14-10)16(12(19)13-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,19)(H,14,17)(H,15,18)
InChIKey
ZEVCDJNCIXGPTA-UHFFFAOYSA-N
Compound name
3-benzyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-2,4,7-trithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.00677 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.01405 159.2
[M+Na]+ 328.99599 174.1
[M-H]- 304.99949 158.7
[M+NH4]+ 324.04059 171.8
[M+K]+ 344.96993 161.2
[M+H-H2O]+ 289.00403 154.9
[M+HCOO]- 351.00497 161.9
[M+CH3COO]- 365.02062 169.2
[M+Na-2H]- 326.98144 159.6
[M]+ 306.00622 158.2
[M]- 306.00732 158.2
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.