CID 6478896

Schembl7483102

Structural Information

Molecular Formula
C17H17ClN6OS
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)NC2=NN=C(S2)NCCCN3C=CN=C3)Cl
InChI
InChI=1S/C17H17ClN6OS/c18-14-5-2-1-4-13(14)6-7-15(25)21-17-23-22-16(26-17)20-8-3-10-24-11-9-19-12-24/h1-2,4-7,9,11-12H,3,8,10H2,(H,20,22)(H,21,23,25)/b7-6+
InChIKey
BQVBHVSCUDTTCV-VOTSOKGWSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

388.0873 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.09458 187.5
[M+Na]+ 411.07652 196.6
[M-H]- 387.08002 193.5
[M+NH4]+ 406.12112 198.2
[M+K]+ 427.05046 189.1
[M+H-H2O]+ 371.08456 177.4
[M+HCOO]- 433.08550 202.2
[M+CH3COO]- 447.10115 197.1
[M+Na-2H]- 409.06197 187.5
[M]+ 388.08675 193.1
[M]- 388.08785 193.1
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.