CID 81178

2-butoxyethyl tosylate

Structural Information

Molecular Formula
C13H20O4S
SMILES
CCCCOCCOS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C13H20O4S/c1-3-4-9-16-10-11-17-18(14,15)13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3
InChIKey
LLLXGCKPGCZALY-UHFFFAOYSA-N
Compound name
2-butoxyethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

272.10822 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11550 161.1
[M+Na]+ 295.09744 168.3
[M-H]- 271.10094 164.5
[M+NH4]+ 290.14204 178.0
[M+K]+ 311.07138 165.6
[M+H-H2O]+ 255.10548 154.6
[M+HCOO]- 317.10642 178.8
[M+CH3COO]- 331.12207 195.1
[M+Na-2H]- 293.08289 164.2
[M]+ 272.10767 168.8
[M]- 272.10877 168.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe