CID 129247437

Schembl18987601

Structural Information

Molecular Formula
C14H20O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2CC(C2)C(C)(C)O
InChI
InChI=1S/C14H20O4S/c1-10-4-6-13(7-5-10)19(16,17)18-12-8-11(9-12)14(2,3)15/h4-7,11-12,15H,8-9H2,1-3H3
InChIKey
CYQCEQQWYPAMCT-UHFFFAOYSA-N
Compound name
[3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

284.10822 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11550 159.5
[M+Na]+ 307.09744 164.1
[M-H]- 283.10094 164.2
[M+NH4]+ 302.14204 168.4
[M+K]+ 323.07138 164.5
[M+H-H2O]+ 267.10548 147.6
[M+HCOO]- 329.10642 171.8
[M+CH3COO]- 343.12207 198.4
[M+Na-2H]- 305.08289 161.8
[M]+ 284.10767 170.8
[M]- 284.10877 170.8
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