CID 2817419

(2-acetylphenyl) 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C15H14O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2C(=O)C
InChI
InChI=1S/C15H14O4S/c1-11-7-9-13(10-8-11)20(17,18)19-15-6-4-3-5-14(15)12(2)16/h3-10H,1-2H3
InChIKey
ATAZYCANNDNXFH-UHFFFAOYSA-N
Compound name
(2-acetylphenyl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

290.06128 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.068556 162.8
[M+Na]+ 313.050498 171.4
[M-H]- 289.054004 170.2
[M+NH4]+ 308.095103 178.7
[M+K]+ 329.024438 167.9
[M+H-H2O]+ 273.058540 155.7
[M+HCOO]- 335.059481 180.6
[M+CH3COO]- 349.075131 198.1
[M+Na-2H]- 311.035946 165.9
[M]+ 290.06073142 167.7
[M]- 290.06182858 167.7
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