CID 118810329

113252-45-2

Structural Information

Molecular Formula
C23H32O4S
SMILES
CCCCCC(C)(C)C1=CC=C(C=C1)OCCOS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C23H32O4S/c1-5-6-7-16-23(3,4)20-10-12-21(13-11-20)26-17-18-27-28(24,25)22-14-8-19(2)9-15-22/h8-15H,5-7,16-18H2,1-4H3
InChIKey
XWOTYPXPLPUPPE-UHFFFAOYSA-N
Compound name
2-[4-(2-methylheptan-2-yl)phenoxy]ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.20212 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.20940 199.9
[M+Na]+ 427.19134 205.2
[M-H]- 403.19484 205.7
[M+NH4]+ 422.23594 211.3
[M+K]+ 443.16528 200.6
[M+H-H2O]+ 387.19938 191.4
[M+HCOO]- 449.20032 214.2
[M+CH3COO]- 463.21597 222.2
[M+Na-2H]- 425.17679 201.3
[M]+ 404.20157 208.3
[M]- 404.20267 208.3
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.