CID 10499106

325146-08-5

Structural Information

Molecular Formula
C17H20ClN3O2S
SMILES
CCCOC(=O)N1CCC(CC1)SC2=NC=NC3=C2C=C(C=C3)Cl
InChI
InChI=1S/C17H20ClN3O2S/c1-2-9-23-17(22)21-7-5-13(6-8-21)24-16-14-10-12(18)3-4-15(14)19-11-20-16/h3-4,10-11,13H,2,5-9H2,1H3
InChIKey
QOHMLLIYHYCWTD-UHFFFAOYSA-N
Compound name
propyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.09647 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10375 181.7
[M+Na]+ 388.08569 188.8
[M-H]- 364.08919 184.2
[M+NH4]+ 383.13029 192.5
[M+K]+ 404.05963 182.7
[M+H-H2O]+ 348.09373 172.5
[M+HCOO]- 410.09467 186.6
[M+CH3COO]- 424.11032 190.1
[M+Na-2H]- 386.07114 182.4
[M]+ 365.09592 184.6
[M]- 365.09702 184.6
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.