CID 6478806

Schembl7483298

Structural Information

Molecular Formula
C21H22N4OS
SMILES
C1=CC=C(C=C1)CCCCNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C21H22N4OS/c26-19(15-14-18-11-5-2-6-12-18)23-21-25-24-20(27-21)22-16-8-7-13-17-9-3-1-4-10-17/h1-6,9-12,14-15H,7-8,13,16H2,(H,22,24)(H,23,25,26)/b15-14+
InChIKey
CYDXMVJOKCOBQY-CCEZHUSRSA-N
Compound name
(E)-3-phenyl-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

378.15143 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.15871 188.8
[M+Na]+ 401.14065 193.8
[M-H]- 377.14415 195.4
[M+NH4]+ 396.18525 199.2
[M+K]+ 417.11459 186.4
[M+H-H2O]+ 361.14869 178.4
[M+HCOO]- 423.14963 207.3
[M+CH3COO]- 437.16528 197.5
[M+Na-2H]- 399.12610 190.2
[M]+ 378.15088 190.1
[M]- 378.15198 190.1
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

patents stripe