CID 86977

17178-10-8

Structural Information

Molecular Formula
C10H14O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOC
InChI
InChI=1S/C10H14O4S/c1-9-3-5-10(6-4-9)15(11,12)14-8-7-13-2/h3-6H,7-8H2,1-2H3
InChIKey
TZXJJSAQSRHKCZ-UHFFFAOYSA-N
Compound name
2-methoxyethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1155
Patents

230.06128 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06856 147.5
[M+Na]+ 253.05050 156.1
[M-H]- 229.05400 151.6
[M+NH4]+ 248.09510 166.2
[M+K]+ 269.02444 154.1
[M+H-H2O]+ 213.05854 141.7
[M+HCOO]- 275.05948 166.2
[M+CH3COO]- 289.07513 186.1
[M+Na-2H]- 251.03595 152.1
[M]+ 230.06073 154.2
[M]- 230.06183 154.2
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