CID 10521458

325146-03-0

Structural Information

Molecular Formula
C18H23N3O2S
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)SC2=NC=NC3=CC=CC=C32
InChI
InChI=1S/C18H23N3O2S/c1-18(2,3)23-17(22)21-10-8-13(9-11-21)24-16-14-6-4-5-7-15(14)19-12-20-16/h4-7,12-13H,8-11H2,1-3H3
InChIKey
PGYUPUNGKIUPSZ-UHFFFAOYSA-N
Compound name
tert-butyl 4-quinazolin-4-ylsulfanylpiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1511 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15838 183.3
[M+Na]+ 368.14032 188.9
[M-H]- 344.14382 185.7
[M+NH4]+ 363.18492 193.8
[M+K]+ 384.11426 184.3
[M+H-H2O]+ 328.14836 173.8
[M+HCOO]- 390.14930 190.9
[M+CH3COO]- 404.16495 209.2
[M+Na-2H]- 366.12577 185.3
[M]+ 345.15055 183.5
[M]- 345.15165 183.5
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.