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]+ 351.126076 180.5
[M+Na]+ 373.108018 188.3
[M-H]- 349.111524 187.4
[M+NH4]+ 368.152623 194.2
[M+K]+ 389.081958 184.8
[M+H-H2O]+ 333.116060 172.4
[M+HCOO]- 395.117001 198.2
[M+CH3COO]- 409.132651 210.3
[M+Na-2H]- 371.093466 182.7
[M]+ 350.11825142 189.5
[M]- 350.11934858 189.5
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.