CID 6478871

Schembl7483020

Structural Information

Molecular Formula
C19H17ClN4OS2
SMILES
C1=CC=C(C=C1)SCCNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C19H17ClN4OS2/c20-16-9-5-4-6-14(16)10-11-17(25)22-19-24-23-18(27-19)21-12-13-26-15-7-2-1-3-8-15/h1-11H,12-13H2,(H,21,23)(H,22,24,25)/b11-10+
InChIKey
YFQQBHJQAGWUTR-ZHACJKMWSA-N
Compound name
(E)-3-(2-chlorophenyl)-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

4
Patents

416.05322 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.06050 191.9
[M+Na]+ 439.04244 199.7
[M-H]- 415.04594 198.8
[M+NH4]+ 434.08704 202.5
[M+K]+ 455.01638 190.2
[M+H-H2O]+ 399.05048 183.6
[M+HCOO]- 461.05142 201.1
[M+CH3COO]- 475.06707 200.6
[M+Na-2H]- 437.02789 191.9
[M]+ 416.05267 195.9
[M]- 416.05377 195.9
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