CID 503995

Thiahexatroxane

Structural Information

Molecular Formula
C22H22O3S
SMILES
C1CSCCC12O[C@H]3C=C(C[C@]3(OO2)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C22H22O3S/c1-3-7-17(8-4-1)18-15-20-22(16-18,19-9-5-2-6-10-19)25-24-21(23-20)11-13-26-14-12-21/h1-10,15,20H,11-14,16H2/t20-,22-/m0/s1
InChIKey
OPCMJIHVMJVUIF-UNMCSNQZSA-N
Compound name
(4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

366.12897 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13625 182.8
[M+Na]+ 389.11819 189.0
[M-H]- 365.12169 196.0
[M+NH4]+ 384.16279 197.8
[M+K]+ 405.09213 188.0
[M+H-H2O]+ 349.12623 175.0
[M+HCOO]- 411.12717 193.1
[M+CH3COO]- 425.14282 193.0
[M+Na-2H]- 387.10364 186.9
[M]+ 366.12842 181.0
[M]- 366.12952 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe