CID 6478893

(e)-n-(5-{[2-(1h-imidazol-4-yl)ethyl]amino}-1,3,4-thiadiazol-2-yl)-3-phenyl-2-propenamide

Structural Information

Molecular Formula
C15H18N6OS
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC2=NN=C(S2)NCC/C(=C/N)/N
InChI
InChI=1S/C15H18N6OS/c16-10-12(17)8-9-18-14-20-21-15(23-14)19-13(22)7-6-11-4-2-1-3-5-11/h1-7,10H,8-9,16-17H2,(H,18,20)(H,19,21,22)/b7-6+,12-10-
InChIKey
FWLLHYXZIJJICB-PBDTWZTKSA-N
Compound name
(E)-N-[5-[[(Z)-3,4-diaminobut-3-enyl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.12628 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.133556 174.0
[M+Na]+ 353.115498 178.3
[M-H]- 329.119004 177.0
[M+NH4]+ 348.160103 185.4
[M+K]+ 369.089438 172.2
[M+H-H2O]+ 313.123540 164.3
[M+HCOO]- 375.124481 192.7
[M+CH3COO]- 389.140131 213.7
[M+Na-2H]- 351.100946 174.4
[M]+ 330.12573142 171.0
[M]- 330.12682858 171.0
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.