CID 6478838

Schembl7479287

Structural Information

Molecular Formula
C17H15ClN4OS2
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)NC2=NN=C(S2)NCCC3=CC=CS3)Cl
InChI
InChI=1S/C17H15ClN4OS2/c18-14-6-2-1-4-12(14)7-8-15(23)20-17-22-21-16(25-17)19-10-9-13-5-3-11-24-13/h1-8,11H,9-10H2,(H,19,21)(H,20,22,23)/b8-7+
InChIKey
CGXNPXZVSABTNA-BQYQJAHWSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

390.03757 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.04485 187.9
[M+Na]+ 413.02679 197.9
[M-H]- 389.03029 196.3
[M+NH4]+ 408.07139 201.8
[M+K]+ 429.00073 189.5
[M+H-H2O]+ 373.03483 180.6
[M+HCOO]- 435.03577 200.0
[M+CH3COO]- 449.05142 198.2
[M+Na-2H]- 411.01224 186.5
[M]+ 390.03702 193.8
[M]- 390.03812 193.8
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

patents stripe