CID 3057481

Bis(1-phenylpropan-2-yl) sulfite

Structural Information

Molecular Formula
C18H22O3S
SMILES
CC(CC1=CC=CC=C1)OS(=O)OC(C)CC2=CC=CC=C2
InChI
InChI=1S/C18H22O3S/c1-15(13-17-9-5-3-6-10-17)20-22(19)21-16(2)14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3
InChIKey
GMJVTVQKFCDPIE-UHFFFAOYSA-N
Compound name
bis(1-phenylpropan-2-yl) sulfite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.12897 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.136246 175.3
[M+Na]+ 341.118188 179.4
[M-H]- 317.121694 181.0
[M+NH4]+ 336.162793 189.3
[M+K]+ 357.092128 176.2
[M+H-H2O]+ 301.126230 167.0
[M+HCOO]- 363.127171 190.9
[M+CH3COO]- 377.142821 205.4
[M+Na-2H]- 339.103636 174.9
[M]+ 318.12842142 179.6
[M]- 318.12951858 179.6
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.