CID 4112114

255056-48-5

Structural Information

Molecular Formula
C28H27O3S
SMILES
CC(C)(C)OC(=O)COC1=CC=C(C2=CC=CC=C21)[S+](C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H27O3S/c1-28(2,3)31-27(29)20-30-25-18-19-26(24-17-11-10-16-23(24)25)32(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-19H,20H2,1-3H3/q+1
InChIKey
FXJDCECTQUQZJG-UHFFFAOYSA-N
Compound name
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

259
Patents

443.1681 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.17538 213.4
[M+Na]+ 466.15732 217.4
[M-H]- 442.16082 222.9
[M+NH4]+ 461.20192 222.6
[M+K]+ 482.13126 206.4
[M+H-H2O]+ 426.16536 205.7
[M+HCOO]- 488.16630 225.6
[M+CH3COO]- 502.18195 222.2
[M+Na-2H]- 464.14277 216.7
[M]+ 443.16755 216.0
[M]- 443.16865 216.0
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

patents stripe