CID 915492

Stk648024

Structural Information

Molecular Formula
C9H5N3OS2
SMILES
C1=CC(=CC=C1C2=NNC(=S)O2)SC#N
InChI
InChI=1S/C9H5N3OS2/c10-5-15-7-3-1-6(2-4-7)8-11-12-9(14)13-8/h1-4H,(H,12,14)
InChIKey
MBSMTOVPISHZRU-UHFFFAOYSA-N
Compound name
[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

234.98741 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.99469 152.6
[M+Na]+ 257.97663 166.1
[M-H]- 233.98013 156.5
[M+NH4]+ 253.02123 167.3
[M+K]+ 273.95057 161.4
[M+H-H2O]+ 217.98467 139.7
[M+HCOO]- 279.98561 161.6
[M+CH3COO]- 294.00126 163.7
[M+Na-2H]- 255.96208 153.4
[M]+ 234.98686 149.8
[M]- 234.98796 149.8
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.