CID 103022

Uniroyal c-912

Structural Information

Molecular Formula
C18H26O4S
SMILES
CCC(COC1=CC=C(C=C1)C(C)(C)CC)OS(=O)OCC#C
InChI
InChI=1S/C18H26O4S/c1-6-13-21-23(19)22-16(7-2)14-20-17-11-9-15(10-12-17)18(4,5)8-3/h1,9-12,16H,7-8,13-14H2,2-5H3
InChIKey
UYEGACACTCMPTL-UHFFFAOYSA-N
Compound name
1-[4-(2-methylbutan-2-yl)phenoxy]butan-2-yl prop-2-ynyl sulfite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.15518 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.16246 184.3
[M+Na]+ 361.14440 191.5
[M-H]- 337.14790 186.3
[M+NH4]+ 356.18900 196.9
[M+K]+ 377.11834 188.3
[M+H-H2O]+ 321.15244 171.6
[M+HCOO]- 383.15338 193.4
[M+CH3COO]- 397.16903 215.7
[M+Na-2H]- 359.12985 182.3
[M]+ 338.15463 186.5
[M]- 338.15573 186.5
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.