CID 6478817

Schembl7487555

Structural Information

Molecular Formula
C19H18N4OS2
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC2=NN=C(S2)NCCSC3=CC=CC=C3
InChI
InChI=1S/C19H18N4OS2/c24-17(12-11-15-7-3-1-4-8-15)21-19-23-22-18(26-19)20-13-14-25-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,20,22)(H,21,23,24)/b12-11+
InChIKey
FGSXDTPRXNROKT-VAWYXSNFSA-N
Compound name
(E)-3-phenyl-N-[5-(2-phenylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

382.0922 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.09948 184.8
[M+Na]+ 405.08142 191.4
[M-H]- 381.08492 191.3
[M+NH4]+ 400.12602 195.6
[M+K]+ 421.05536 183.0
[M+H-H2O]+ 365.08946 175.7
[M+HCOO]- 427.09040 198.6
[M+CH3COO]- 441.10605 193.6
[M+Na-2H]- 403.06687 185.9
[M]+ 382.09165 186.4
[M]- 382.09275 186.4
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