CID 10590558

325145-99-1

Structural Information

Molecular Formula
C15H17N3O2S
SMILES
COC(=O)N1CCC(CC1)SC2=NC=NC3=CC=CC=C32
InChI
InChI=1S/C15H17N3O2S/c1-20-15(19)18-8-6-11(7-9-18)21-14-12-4-2-3-5-13(12)16-10-17-14/h2-5,10-11H,6-9H2,1H3
InChIKey
BPNSIOLKDUUSLA-UHFFFAOYSA-N
Compound name
methyl 4-quinazolin-4-ylsulfanylpiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.10416 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11144 168.4
[M+Na]+ 326.09338 175.1
[M-H]- 302.09688 171.1
[M+NH4]+ 321.13798 180.6
[M+K]+ 342.06732 170.5
[M+H-H2O]+ 286.10142 158.9
[M+HCOO]- 348.10236 178.7
[M+CH3COO]- 362.11801 177.7
[M+Na-2H]- 324.07883 171.1
[M]+ 303.10361 168.2
[M]- 303.10471 168.2
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.