CID 391464

Nsc690669

Structural Information

Molecular Formula
C14H16N2O2S
SMILES
CN1C2=C(C=C(C=C2)C(=S)N3CCCCC3)OC1=O
InChI
InChI=1S/C14H16N2O2S/c1-15-11-6-5-10(9-12(11)18-14(15)17)13(19)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3
InChIKey
ISISYPNKGRUUFG-UHFFFAOYSA-N
Compound name
3-methyl-6-(piperidine-1-carbothioyl)-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.09326 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10054 161.0
[M+Na]+ 299.08248 170.7
[M-H]- 275.08598 167.1
[M+NH4]+ 294.12708 176.9
[M+K]+ 315.05642 167.1
[M+H-H2O]+ 259.09052 153.9
[M+HCOO]- 321.09146 174.7
[M+CH3COO]- 335.10711 173.0
[M+Na-2H]- 297.06793 161.8
[M]+ 276.09271 162.9
[M]- 276.09381 162.9
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.