CID 5277313

Schembl3428292

Structural Information

Molecular Formula
C23H29N3O2S
SMILES
CCCCOC(=O)C1(CCN(CC1)C2=CC=CC(=C2)NC(=S)N)C3=CC=CC=C3
InChI
InChI=1S/C23H29N3O2S/c1-2-3-16-28-21(27)23(18-8-5-4-6-9-18)12-14-26(15-13-23)20-11-7-10-19(17-20)25-22(24)29/h4-11,17H,2-3,12-16H2,1H3,(H3,24,25,29)
InChIKey
LTTJRSJHJDEASV-UHFFFAOYSA-N
Compound name
butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

411.19806 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.20534 198.8
[M+Na]+ 434.18728 200.7
[M-H]- 410.19078 204.6
[M+NH4]+ 429.23188 208.6
[M+K]+ 450.16122 194.9
[M+H-H2O]+ 394.19532 188.8
[M+HCOO]- 456.19626 211.0
[M+CH3COO]- 470.21191 226.2
[M+Na-2H]- 432.17273 197.8
[M]+ 411.19751 195.7
[M]- 411.19861 195.7
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