CID 6449517

Brn 4236663

Structural Information

Molecular Formula
C15H13N3OS2
SMILES
C1=CC=C(C=C1)C(=O)/C=C/N2C(SC(=N2)N)C3=CC=CS3
InChI
InChI=1S/C15H13N3OS2/c16-15-17-18(14(21-15)13-7-4-10-20-13)9-8-12(19)11-5-2-1-3-6-11/h1-10,14H,(H2,16,17)/b9-8+
InChIKey
SZJMMBQBSOMLQG-CMDGGOBGSA-N
Compound name
(E)-3-(5-amino-2-thiophen-2-yl-2H-1,3,4-thiadiazol-3-yl)-1-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.05002 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05730 171.0
[M+Na]+ 338.03924 180.4
[M-H]- 314.04274 178.6
[M+NH4]+ 333.08384 187.0
[M+K]+ 354.01318 174.0
[M+H-H2O]+ 298.04728 164.1
[M+HCOO]- 360.04822 184.2
[M+CH3COO]- 374.06387 182.1
[M+Na-2H]- 336.02469 167.3
[M]+ 315.04947 171.8
[M]- 315.05057 171.8
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.