CID 10066567

325146-05-2

Structural Information

Molecular Formula
C16H18ClN3O2S
SMILES
CCOC(=O)N1CCC(CC1)SC2=NC=NC3=C2C=C(C=C3)Cl
InChI
InChI=1S/C16H18ClN3O2S/c1-2-22-16(21)20-7-5-12(6-8-20)23-15-13-9-11(17)3-4-14(13)18-10-19-15/h3-4,9-10,12H,2,5-8H2,1H3
InChIKey
PWZQHRUGTPRBKM-UHFFFAOYSA-N
Compound name
ethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.0808 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08808 177.4
[M+Na]+ 374.07002 185.0
[M-H]- 350.07352 180.1
[M+NH4]+ 369.11462 188.8
[M+K]+ 390.04396 179.1
[M+H-H2O]+ 334.07806 168.4
[M+HCOO]- 396.07900 182.7
[M+CH3COO]- 410.09465 186.3
[M+Na-2H]- 372.05547 178.6
[M]+ 351.08025 180.0
[M]- 351.08135 180.0
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.