CID 3006241

[6-(p-tolyl)-2-sulfamoyl-imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate

Structural Information

Molecular Formula
C12H9N5O2S3
SMILES
CC1=CC=C(C=C1)C2=C(N3C(=N2)SC(=N3)S(=O)(=O)N)SC#N
InChI
InChI=1S/C12H9N5O2S3/c1-7-2-4-8(5-3-7)9-10(20-6-13)17-11(15-9)21-12(16-17)22(14,18)19/h2-5H,1H3,(H2,14,18,19)
InChIKey
AUXGPYJNYZLSOV-UHFFFAOYSA-N
Compound name
[6-(4-methylphenyl)-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.99185 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.99913 192.5
[M+Na]+ 373.98107 207.6
[M-H]- 349.98457 196.4
[M+NH4]+ 369.02567 205.7
[M+K]+ 389.95501 201.1
[M+H-H2O]+ 333.98911 180.8
[M+HCOO]- 395.99005 197.1
[M+CH3COO]- 410.00570 201.2
[M+Na-2H]- 371.96652 191.5
[M]+ 350.99130 192.4
[M]- 350.99240 192.4
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.