CID 135429815

3438-83-3

Structural Information

Molecular Formula
C7H6N4O2S2
SMILES
C1=NC2=C(N1)C(=NNC2=S)SCC(=O)O
InChI
InChI=1S/C7H6N4O2S2/c12-3(13)1-15-7-5-4(8-2-9-5)6(14)10-11-7/h2H,1H2,(H,8,9)(H,10,14)(H,12,13)
InChIKey
NLCWSOBKBUWBCY-UHFFFAOYSA-N
Compound name
2-[(7-sulfanylidene-3,6-dihydroimidazo[4,5-d]pyridazin-4-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.99323 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.00051 145.1
[M+Na]+ 264.98245 157.3
[M-H]- 240.98595 141.7
[M+NH4]+ 260.02705 159.5
[M+K]+ 280.95639 150.1
[M+H-H2O]+ 224.99049 140.0
[M+HCOO]- 286.99143 152.3
[M+CH3COO]- 301.00708 155.9
[M+Na-2H]- 262.96790 146.8
[M]+ 241.99268 146.9
[M]- 241.99378 146.9
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.