CID 6478877

Schembl7482557

Structural Information

Molecular Formula
C17H14ClN5OS
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)NC2=NN=C(S2)NCC3=CC=NC=C3)Cl
InChI
InChI=1S/C17H14ClN5OS/c18-14-4-2-1-3-13(14)5-6-15(24)21-17-23-22-16(25-17)20-11-12-7-9-19-10-8-12/h1-10H,11H2,(H,20,22)(H,21,23,24)/b6-5+
InChIKey
JOVVHEBHIYRDFE-AATRIKPKSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

371.06076 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.06804 183.0
[M+Na]+ 394.04998 191.3
[M-H]- 370.05348 189.3
[M+NH4]+ 389.09458 193.6
[M+K]+ 410.02392 183.2
[M+H-H2O]+ 354.05802 173.2
[M+HCOO]- 416.05896 196.7
[M+CH3COO]- 430.07461 192.5
[M+Na-2H]- 392.03543 185.1
[M]+ 371.06021 186.0
[M]- 371.06131 186.0
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