CID 217212

Brn 2484981

Structural Information

Molecular Formula
C26H22O2S
SMILES
C1CC2=CC=CC=C2C(C3=CC=CC=C31)(CS(=O)C4=CC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C26H22O2S/c27-26(18-29(28)23-16-15-19-7-1-2-10-22(19)17-23)24-11-5-3-8-20(24)13-14-21-9-4-6-12-25(21)26/h1-12,15-17,27H,13-14,18H2
InChIKey
NJCDPKQDDDCXAV-UHFFFAOYSA-N
Compound name
2-(naphthalen-2-ylsulfinylmethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.13406 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14134 198.5
[M+Na]+ 421.12328 205.0
[M-H]- 397.12678 206.6
[M+NH4]+ 416.16788 212.9
[M+K]+ 437.09722 201.4
[M+H-H2O]+ 381.13132 192.2
[M+HCOO]- 443.13226 209.4
[M+CH3COO]- 457.14791 206.8
[M+Na-2H]- 419.10873 202.8
[M]+ 398.13351 196.8
[M]- 398.13461 196.8
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.