CID 3085681

72018-07-6

Structural Information

Molecular Formula
C18H22O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCCC2=C(C=CC(=C2)OC)OC
InChI
InChI=1S/C18H22O5S/c1-14-6-9-17(10-7-14)24(19,20)23-12-4-5-15-13-16(21-2)8-11-18(15)22-3/h6-11,13H,4-5,12H2,1-3H3
InChIKey
RFCULXOOMIOJCF-UHFFFAOYSA-N
Compound name
3-(2,5-dimethoxyphenyl)propyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1188 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12608 181.0
[M+Na]+ 373.10802 193.9
[M+NH4]+ 368.15262 187.6
[M+K]+ 389.08196 185.4
[M-H]- 349.11152 183.6
[M+Na-2H]- 371.09347 187.8
[M]+ 350.11825 184.1
[M]- 350.11935 184.1
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.