CID 6478833

Schembl7484020

Structural Information

Molecular Formula
C16H13ClN4OS2
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)NC2=NN=C(S2)NCC3=CC=CS3)Cl
InChI
InChI=1S/C16H13ClN4OS2/c17-13-6-2-1-4-11(13)7-8-14(22)19-16-21-20-15(24-16)18-10-12-5-3-9-23-12/h1-9H,10H2,(H,18,20)(H,19,21,22)/b8-7+
InChIKey
LJEHVGAOGSMEJV-BQYQJAHWSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

376.02194 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.02922 183.9
[M+Na]+ 399.01116 194.4
[M-H]- 375.01466 192.5
[M+NH4]+ 394.05576 198.4
[M+K]+ 414.98510 186.2
[M+H-H2O]+ 359.01920 176.8
[M+HCOO]- 421.02014 196.3
[M+CH3COO]- 435.03579 194.7
[M+Na-2H]- 396.99661 183.0
[M]+ 376.02139 189.6
[M]- 376.02249 189.6
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