CID 1771995

Methyl 4-[(4-methylbenzenesulfonyl)oxy]benzoate

Structural Information

Molecular Formula
C15H14O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C15H14O5S/c1-11-3-9-14(10-4-11)21(17,18)20-13-7-5-12(6-8-13)15(16)19-2/h3-10H,1-2H3
InChIKey
GOWDSKTWVLFEKF-UHFFFAOYSA-N
Compound name
methyl 4-(4-methylphenyl)sulfonyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

306.05618 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.063456 166.4
[M+Na]+ 329.045398 174.8
[M-H]- 305.048904 173.8
[M+NH4]+ 324.090003 181.6
[M+K]+ 345.019338 171.9
[M+H-H2O]+ 289.053440 159.1
[M+HCOO]- 351.054381 184.4
[M+CH3COO]- 365.070031 199.6
[M+Na-2H]- 327.030846 169.7
[M]+ 306.05563142 172.7
[M]- 306.05672858 172.7
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