CID 89963196

1356924-73-6

Structural Information

Molecular Formula
C12H16O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(C2)O
InChI
InChI=1S/C12H16O4S/c1-9-2-4-12(5-3-9)17(14,15)16-8-10-6-11(13)7-10/h2-5,10-11,13H,6-8H2,1H3
InChIKey
DPOLGVGCYTVXLI-UHFFFAOYSA-N
Compound name
(3-hydroxycyclobutyl)methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

256.07693 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08421 149.4
[M+Na]+ 279.06615 154.7
[M-H]- 255.06965 154.4
[M+NH4]+ 274.11075 159.5
[M+K]+ 295.04009 155.1
[M+H-H2O]+ 239.07419 137.5
[M+HCOO]- 301.07513 164.0
[M+CH3COO]- 315.09078 192.1
[M+Na-2H]- 277.05160 151.8
[M]+ 256.07638 160.7
[M]- 256.07748 160.7
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