CID 6478904

Schembl7478497

Structural Information

Molecular Formula
C21H18ClN5OS
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)NC2=NN=C(S2)NCCC3=CNC4=CC=CC=C43)Cl
InChI
InChI=1S/C21H18ClN5OS/c22-17-7-3-1-5-14(17)9-10-19(28)25-21-27-26-20(29-21)23-12-11-15-13-24-18-8-4-2-6-16(15)18/h1-10,13,24H,11-12H2,(H,23,26)(H,25,27,28)/b10-9+
InChIKey
DARCZZGNZKURNV-MDZDMXLPSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

423.09207 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.09935 196.7
[M+Na]+ 446.08129 206.0
[M-H]- 422.08479 203.5
[M+NH4]+ 441.12589 207.8
[M+K]+ 462.05523 196.8
[M+H-H2O]+ 406.08933 188.0
[M+HCOO]- 468.09027 209.9
[M+CH3COO]- 482.10592 205.8
[M+Na-2H]- 444.06674 197.2
[M]+ 423.09152 201.4
[M]- 423.09262 201.4
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

No patent data available for this compound.