CID 5240407

2-methoxybutyl p-toluenesulfonate

Structural Information

Molecular Formula
C12H18O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCC(C)OC
InChI
InChI=1S/C12H18O4S/c1-10-4-6-12(7-5-10)17(13,14)16-9-8-11(2)15-3/h4-7,11H,8-9H2,1-3H3
InChIKey
HISPATBMMMNTSD-UHFFFAOYSA-N
Compound name
3-methoxybutyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

258.0926 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09988 157.6
[M+Na]+ 281.08182 168.1
[M+NH4]+ 276.12642 164.4
[M+K]+ 297.05576 161.5
[M-H]- 257.08532 157.7
[M+Na-2H]- 279.06727 162.0
[M]+ 258.09205 159.5
[M]- 258.09315 159.5
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

patents stripe