CID 509361

Schembl7486339

Structural Information

Molecular Formula
C23H27N5O4S
SMILES
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NC4CCN(CC4)C(=O)OCC
InChI
InChI=1S/C23H27N5O4S/c1-3-31-18-10-9-15-7-5-6-8-17(15)19(18)20(29)25-22-27-26-21(33-22)24-16-11-13-28(14-12-16)23(30)32-4-2/h5-10,16H,3-4,11-14H2,1-2H3,(H,24,26)(H,25,27,29)
InChIKey
WTJDIUYOXRFVLE-UHFFFAOYSA-N
Compound name
ethyl 4-[[5-[(2-ethoxynaphthalene-1-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

469.17838 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.18566 207.8
[M+Na]+ 492.16760 212.2
[M-H]- 468.17110 214.1
[M+NH4]+ 487.21220 214.1
[M+K]+ 508.14154 207.3
[M+H-H2O]+ 452.17564 197.3
[M+HCOO]- 514.17658 220.5
[M+CH3COO]- 528.19223 236.1
[M+Na-2H]- 490.15305 207.7
[M]+ 469.17783 211.1
[M]- 469.17893 211.1
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

No patent data available for this compound.