CID 6478827

Schembl7481651

Structural Information

Molecular Formula
C17H18N6OS
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC2=NN=C(S2)NCCCN3C=CN=C3
InChI
InChI=1S/C17H18N6OS/c24-15(8-7-14-5-2-1-3-6-14)20-17-22-21-16(25-17)19-9-4-11-23-12-10-18-13-23/h1-3,5-8,10,12-13H,4,9,11H2,(H,19,21)(H,20,22,24)/b8-7+
InChIKey
VRXAHRAABIKSQM-BQYQJAHWSA-N
Compound name
(E)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

354.12628 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13356 179.1
[M+Na]+ 377.11550 186.9
[M-H]- 353.11900 184.9
[M+NH4]+ 372.16010 190.1
[M+K]+ 393.08944 180.7
[M+H-H2O]+ 337.12354 168.7
[M+HCOO]- 399.12448 198.7
[M+CH3COO]- 413.14013 189.0
[M+Na-2H]- 375.10095 180.5
[M]+ 354.12573 182.5
[M]- 354.12683 182.5
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.