CID 6449515

2-propen-1-one, 3-(5-amino-2-(2-thienyl)-1,3,4-thiadiazol-3(2h)-yl)-1-(2-thienyl)-

Structural Information

Molecular Formula
C13H11N3OS3
SMILES
C1=CSC(=C1)C2N(N=C(S2)N)/C=C/C(=O)C3=CC=CS3
InChI
InChI=1S/C13H11N3OS3/c14-13-15-16(12(20-13)11-4-2-8-19-11)6-5-9(17)10-3-1-7-18-10/h1-8,12H,(H2,14,15)/b6-5+
InChIKey
GLZWXWRIIUEVLB-AATRIKPKSA-N
Compound name
(E)-3-(5-amino-2-thiophen-2-yl-2H-1,3,4-thiadiazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.00644 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.01372 171.7
[M+Na]+ 343.99566 184.0
[M-H]- 319.99916 180.2
[M+NH4]+ 339.04026 189.8
[M+K]+ 359.96960 177.7
[M+H-H2O]+ 304.00370 167.1
[M+HCOO]- 366.00464 182.4
[M+CH3COO]- 380.02029 183.5
[M+Na-2H]- 341.98111 166.7
[M]+ 321.00589 174.5
[M]- 321.00699 174.5
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.