CID 49844061

[3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate

Structural Information

Molecular Formula
C18H22O4S
SMILES
CC1=CC(=C(C=C1)OC)C(CCOS(=O)(=O)C)C2=CC=CC=C2
InChI
InChI=1S/C18H22O4S/c1-14-9-10-18(21-2)17(13-14)16(11-12-22-23(3,19)20)15-7-5-4-6-8-15/h4-10,13,16H,11-12H2,1-3H3
InChIKey
JOIVYXLJSDLFGQ-UHFFFAOYSA-N
Compound name
[3-(2-methoxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

334.12387 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13115 177.3
[M+Na]+ 357.11309 184.2
[M-H]- 333.11659 184.0
[M+NH4]+ 352.15769 191.5
[M+K]+ 373.08703 180.7
[M+H-H2O]+ 317.12113 169.5
[M+HCOO]- 379.12207 193.9
[M+CH3COO]- 393.13772 207.8
[M+Na-2H]- 355.09854 179.0
[M]+ 334.12332 183.9
[M]- 334.12442 183.9
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