CID 6478890

Schembl7483528

Structural Information

Molecular Formula
C18H20ClN5O2S
SMILES
C1CC(=O)N(C1)CCCNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C18H20ClN5O2S/c19-14-6-2-1-5-13(14)8-9-15(25)21-18-23-22-17(27-18)20-10-4-12-24-11-3-7-16(24)26/h1-2,5-6,8-9H,3-4,7,10-12H2,(H,20,22)(H,21,23,25)/b9-8+
InChIKey
JIRVZJPDTBZSLD-CMDGGOBGSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

405.10263 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10991 195.1
[M+Na]+ 428.09185 201.5
[M-H]- 404.09535 201.3
[M+NH4]+ 423.13645 206.1
[M+K]+ 444.06579 194.6
[M+H-H2O]+ 388.09989 185.8
[M+HCOO]- 450.10083 206.9
[M+CH3COO]- 464.11648 220.3
[M+Na-2H]- 426.07730 191.4
[M]+ 405.10208 197.6
[M]- 405.10318 197.6
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