CID 6478898

Schembl7477743

Structural Information

Molecular Formula
C26H23ClN4OS
SMILES
C1=CC=C(C=C1)C(CCNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl)C4=CC=CC=C4
InChI
InChI=1S/C26H23ClN4OS/c27-23-14-8-7-13-21(23)15-16-24(32)29-26-31-30-25(33-26)28-18-17-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,22H,17-18H2,(H,28,30)(H,29,31,32)/b16-15+
InChIKey
KGOXTGPXSLONSW-FOCLMDBBSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

474.1281 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.13538 211.9
[M+Na]+ 497.11732 217.0
[M-H]- 473.12082 221.3
[M+NH4]+ 492.16192 218.8
[M+K]+ 513.09126 207.6
[M+H-H2O]+ 457.12536 200.9
[M+HCOO]- 519.12630 224.2
[M+CH3COO]- 533.14195 218.9
[M+Na-2H]- 495.10277 211.2
[M]+ 474.12755 214.5
[M]- 474.12865 214.5
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

No patent data available for this compound.