CID 4246247

882749-20-4

Structural Information

Molecular Formula
C22H26O3S
SMILES
CC1=C(C(=C(C(=C1C)C)CSCCC(=O)C2=CC3=C(C=C2)OCO3)C)C
InChI
InChI=1S/C22H26O3S/c1-13-14(2)16(4)19(17(5)15(13)3)11-26-9-8-20(23)18-6-7-21-22(10-18)25-12-24-21/h6-7,10H,8-9,11-12H2,1-5H3
InChIKey
ZDTISFNEZRWYMB-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.16028 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16756 190.9
[M+Na]+ 393.14950 200.1
[M-H]- 369.15300 200.5
[M+NH4]+ 388.19410 205.1
[M+K]+ 409.12344 197.2
[M+H-H2O]+ 353.15754 184.8
[M+HCOO]- 415.15848 204.9
[M+CH3COO]- 429.17413 220.8
[M+Na-2H]- 391.13495 188.0
[M]+ 370.15973 199.8
[M]- 370.16083 199.8
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.