CID 3045318

91918-82-0

Structural Information

Molecular Formula
C18H10N4O2S2
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN4C(=C(N=C4S3)C5=CC=CC=C5)SC#N
InChI
InChI=1S/C18H10N4O2S2/c19-9-25-17-15(11-4-2-1-3-5-11)20-18-22(17)21-16(26-18)12-6-7-13-14(8-12)24-10-23-13/h1-8H,10H2
InChIKey
LBBOPVNOGORIHW-UHFFFAOYSA-N
Compound name
[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0245 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.03178 187.5
[M+Na]+ 401.01372 204.8
[M-H]- 377.01722 196.3
[M+NH4]+ 396.05832 200.7
[M+K]+ 416.98766 198.7
[M+H-H2O]+ 361.02176 176.3
[M+HCOO]- 423.02270 197.0
[M+CH3COO]- 437.03835 198.3
[M+Na-2H]- 398.99917 185.7
[M]+ 378.02395 190.9
[M]- 378.02505 190.9
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.