CID 381309

Nsc667747

Structural Information

Molecular Formula
C22H18N2O6S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=NC3=CC=CC=C3N=C2OS(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C22H18N2O6S2/c1-15-7-11-17(12-8-15)31(25,26)29-21-22(24-20-6-4-3-5-19(20)23-21)30-32(27,28)18-13-9-16(2)10-14-18/h3-14H,1-2H3
InChIKey
YSONXTJQPCICTE-UHFFFAOYSA-N
Compound name
[3-(4-methylphenyl)sulfonyloxyquinoxalin-2-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.06064 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.06792 209.8
[M+Na]+ 493.04986 219.0
[M-H]- 469.05336 217.5
[M+NH4]+ 488.09446 216.0
[M+K]+ 509.02380 212.8
[M+H-H2O]+ 453.05790 200.0
[M+HCOO]- 515.05884 218.4
[M+CH3COO]- 529.07449 228.0
[M+Na-2H]- 491.03531 216.1
[M]+ 470.06009 217.1
[M]- 470.06119 217.1
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.