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 156.3
[M+Na]+ 281.08182 163.6
[M-H]- 257.08532 160.0
[M+NH4]+ 276.12642 173.8
[M+K]+ 297.05576 161.7
[M+H-H2O]+ 241.08986 150.2
[M+HCOO]- 303.09080 173.3
[M+CH3COO]- 317.10645 192.9
[M+Na-2H]- 279.06727 158.9
[M]+ 258.09205 163.1
[M]- 258.09315 163.1
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