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 185.4
[M+Na]+ 405.12432 193.3
[M-H]- 381.12782 194.2
[M+NH4]+ 400.16892 199.2
[M+K]+ 421.09826 190.1
[M+H-H2O]+ 365.13236 178.5
[M+HCOO]- 427.13330 195.0
[M+CH3COO]- 441.14895 195.2
[M+Na-2H]- 403.10977 185.6
[M]+ 382.13455 187.0
[M]- 382.13565 187.0
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.