CID 3070365

86346-98-7

Structural Information

Molecular Formula
C21H22N2O3S
SMILES
C1CN=C2N(C1)C(C(S2)CCC3=CC=CC=C3)(C4=CC5=C(C=C4)OCO5)O
InChI
InChI=1S/C21H22N2O3S/c24-21(16-8-9-17-18(13-16)26-14-25-17)19(10-7-15-5-2-1-3-6-15)27-20-22-11-4-12-23(20)21/h1-3,5-6,8-9,13,19,24H,4,7,10-12,14H2
InChIKey
UHGLVGMVKZDJPC-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1351 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14238 186.2
[M+Na]+ 405.12432 199.1
[M+NH4]+ 400.16892 196.4
[M+K]+ 421.09826 191.8
[M-H]- 381.12782 193.8
[M+Na-2H]- 403.10977 192.1
[M]+ 382.13455 190.9
[M]- 382.13565 190.9
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.