CID 383758

Nsc672200

Structural Information

Molecular Formula
C22H17NO6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)OC(=O)C3=C(C(=CC=C3)OC)C#N
InChI
InChI=1S/C22H17NO6S/c1-15-6-12-18(13-7-15)30(25,26)29-17-10-8-16(9-11-17)28-22(24)19-4-3-5-21(27-2)20(19)14-23/h3-13H,1-2H3
InChIKey
KWJXPYVOXUDWRS-UHFFFAOYSA-N
Compound name
[4-(4-methylphenyl)sulfonyloxyphenyl] 2-cyano-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.07767 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.08495 210.1
[M+Na]+ 446.06689 220.3
[M-H]- 422.07039 218.4
[M+NH4]+ 441.11149 218.8
[M+K]+ 462.04083 214.9
[M+H-H2O]+ 406.07493 194.5
[M+HCOO]- 468.07587 223.4
[M+CH3COO]- 482.09152 230.2
[M+Na-2H]- 444.05234 210.0
[M]+ 423.07712 211.6
[M]- 423.07822 211.6
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.