CID 43519389

4-(benzenesulfonyl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C12H14O5S
SMILES
C1COCCC1(C(=O)O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H14O5S/c13-11(14)12(6-8-17-9-7-12)18(15,16)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKey
AXTZAFCVKMLRKZ-UHFFFAOYSA-N
Compound name
4-(benzenesulfonyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.05618 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06346 156.5
[M+Na]+ 293.04540 162.0
[M-H]- 269.04890 161.9
[M+NH4]+ 288.09000 172.4
[M+K]+ 309.01934 160.8
[M+H-H2O]+ 253.05344 150.9
[M+HCOO]- 315.05438 169.0
[M+CH3COO]- 329.07003 187.2
[M+Na-2H]- 291.03085 162.0
[M]+ 270.05563 156.1
[M]- 270.05673 156.1
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

No patent data available for this compound.