CID 391466

Nsc690671

Structural Information

Molecular Formula
C21H22N2O2S
SMILES
CN1C2=C(C=C(C=C2)C(=S)N3CCC(CC3)CC4=CC=CC=C4)OC1=O
InChI
InChI=1S/C21H22N2O2S/c1-22-18-8-7-17(14-19(18)25-21(22)24)20(26)23-11-9-16(10-12-23)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3
InChIKey
CNJQSZMKUAUENY-UHFFFAOYSA-N
Compound name
6-(4-benzylpiperidine-1-carbothioyl)-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.1402 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.14748 187.1
[M+Na]+ 389.12942 195.9
[M-H]- 365.13292 196.0
[M+NH4]+ 384.17402 199.0
[M+K]+ 405.10336 190.3
[M+H-H2O]+ 349.13746 178.3
[M+HCOO]- 411.13840 199.8
[M+CH3COO]- 425.15405 197.2
[M+Na-2H]- 387.11487 185.9
[M]+ 366.13965 189.1
[M]- 366.14075 189.1
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.