CID 10735706

325146-07-4

Structural Information

Molecular Formula
C15H16ClN3O2S
SMILES
COC(=O)N1CCC(CC1)SC2=NC=NC3=C2C=C(C=C3)Cl
InChI
InChI=1S/C15H16ClN3O2S/c1-21-15(20)19-6-4-11(5-7-19)22-14-12-8-10(16)2-3-13(12)17-9-18-14/h2-3,8-9,11H,4-7H2,1H3
InChIKey
AFYIHSAPGWAZHW-UHFFFAOYSA-N
Compound name
methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.0652 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.07248 173.2
[M+Na]+ 360.05442 181.2
[M-H]- 336.05792 176.1
[M+NH4]+ 355.09902 185.1
[M+K]+ 376.02836 175.5
[M+H-H2O]+ 320.06246 164.4
[M+HCOO]- 382.06340 178.8
[M+CH3COO]- 396.07905 182.5
[M+Na-2H]- 358.03987 174.8
[M]+ 337.06465 175.4
[M]- 337.06575 175.4
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.