CID 11253971

2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C11H16O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCO
InChI
InChI=1S/C11H16O5S/c1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-5,12H,6-9H2,1H3
InChIKey
KLDLLRZCWYKJBD-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

381
Patents

260.07184 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.079116 155.5
[M+Na]+ 283.061058 162.8
[M-H]- 259.064564 157.8
[M+NH4]+ 278.105663 172.0
[M+K]+ 299.034998 160.3
[M+H-H2O]+ 243.069100 149.4
[M+HCOO]- 305.070041 172.5
[M+CH3COO]- 319.085691 188.7
[M+Na-2H]- 281.046506 159.3
[M]+ 260.07129142 162.0
[M]- 260.07238858 162.0
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