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 180.5
[M+Na]+ 373.10802 188.3
[M-H]- 349.11152 187.4
[M+NH4]+ 368.15262 194.2
[M+K]+ 389.08196 184.8
[M+H-H2O]+ 333.11606 172.4
[M+HCOO]- 395.11700 198.2
[M+CH3COO]- 409.13265 210.3
[M+Na-2H]- 371.09347 182.7
[M]+ 350.11825 189.5
[M]- 350.11935 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.