CID 3057481

74039-47-7

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]+ 319.13625 175.3
[M+Na]+ 341.11819 179.4
[M-H]- 317.12169 181.0
[M+NH4]+ 336.16279 189.3
[M+K]+ 357.09213 176.2
[M+H-H2O]+ 301.12623 167.0
[M+HCOO]- 363.12717 190.9
[M+CH3COO]- 377.14282 205.4
[M+Na-2H]- 339.10364 174.9
[M]+ 318.12842 179.6
[M]- 318.12952 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.