CID 249155

2-[(4-methylbenzenesulfonyl)oxy]ethan-1-ol

Structural Information

Molecular Formula
C9H12O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCO
InChI
InChI=1S/C9H12O4S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5,10H,6-7H2,1H3
InChIKey
DZVSAHOHDQUFMZ-UHFFFAOYSA-N
Compound name
2-hydroxyethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

474
Patents

216.04562 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.05290 143.4
[M+Na]+ 239.03484 151.9
[M-H]- 215.03834 146.2
[M+NH4]+ 234.07944 161.9
[M+K]+ 255.00878 149.3
[M+H-H2O]+ 199.04288 138.0
[M+HCOO]- 261.04382 160.9
[M+CH3COO]- 275.05947 180.5
[M+Na-2H]- 237.02029 148.1
[M]+ 216.04507 147.8
[M]- 216.04617 147.8
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