CID 6478826

Schembl7480234

Structural Information

Molecular Formula
C18H21N5O2S
SMILES
C1CC(=O)N(C1)CCCNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C18H21N5O2S/c24-15(10-9-14-6-2-1-3-7-14)20-18-22-21-17(26-18)19-11-5-13-23-12-4-8-16(23)25/h1-3,6-7,9-10H,4-5,8,11-13H2,(H,19,21)(H,20,22,24)/b10-9+
InChIKey
ITNQXVDFWFGMAW-MDZDMXLPSA-N
Compound name
(E)-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

371.1416 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.14888 186.2
[M+Na]+ 394.13082 191.3
[M-H]- 370.13432 192.2
[M+NH4]+ 389.17542 197.5
[M+K]+ 410.10476 185.8
[M+H-H2O]+ 354.13886 176.4
[M+HCOO]- 416.13980 202.8
[M+CH3COO]- 430.15545 215.6
[M+Na-2H]- 392.11627 183.9
[M]+ 371.14105 186.5
[M]- 371.14215 186.5
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

patents stripe