CID 3056948

3-thiatropyl benzilate, hydrochloride, hemihydrate

Structural Information

Molecular Formula
C22H25NO3S
SMILES
CN1C2CC(CC1CSC2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C22H25NO3S/c1-23-18-12-20(13-19(23)15-27-14-18)26-21(24)22(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-20,25H,12-15H2,1H3
InChIKey
UMBUYIXMPJUYSC-UHFFFAOYSA-N
Compound name
(9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.15552 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.16280 189.3
[M+Na]+ 406.14474 191.7
[M-H]- 382.14824 193.6
[M+NH4]+ 401.18934 199.9
[M+K]+ 422.11868 186.7
[M+H-H2O]+ 366.15278 180.5
[M+HCOO]- 428.15372 195.3
[M+CH3COO]- 442.16937 196.1
[M+Na-2H]- 404.13019 191.3
[M]+ 383.15497 186.4
[M]- 383.15607 186.4
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.