CID 2901982

Methyl 4-((phenylsulfonyl)oxy)benzoate

Structural Information

Molecular Formula
C14H12O5S
SMILES
COC(=O)C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H12O5S/c1-18-14(15)11-7-9-12(10-8-11)19-20(16,17)13-5-3-2-4-6-13/h2-10H,1H3
InChIKey
JLAFNTFSKHGIAG-UHFFFAOYSA-N
Compound name
methyl 4-(benzenesulfonyloxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

292.04056 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.04784 162.7
[M+Na]+ 315.02978 170.7
[M-H]- 291.03328 169.9
[M+NH4]+ 310.07438 178.2
[M+K]+ 331.00372 168.0
[M+H-H2O]+ 275.03782 155.4
[M+HCOO]- 337.03876 181.0
[M+CH3COO]- 351.05441 195.4
[M+Na-2H]- 313.01523 167.1
[M]+ 292.04001 168.2
[M]- 292.04111 168.2
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