CID 482654

3,6-dimethyl-2-phenylsulfonylquinoxaline-1,4-dioxide

Structural Information

Molecular Formula
C16H14N2O4S
SMILES
CC1=CC2=C(C=C1)[N+](=O)C(=C(N2[O-])C)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H14N2O4S/c1-11-8-9-14-15(10-11)17(19)12(2)16(18(14)20)23(21,22)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKey
PUIAYYQTQGPIKP-UHFFFAOYSA-N
Compound name
2-(benzenesulfonyl)-3,6-dimethyl-4-oxidoquinoxalin-1-ium 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.0674 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07468 174.1
[M+Na]+ 353.05662 184.7
[M-H]- 329.06012 179.0
[M+NH4]+ 348.10122 185.9
[M+K]+ 369.03056 174.1
[M+H-H2O]+ 313.06466 170.2
[M+HCOO]- 375.06560 188.2
[M+CH3COO]- 389.08125 197.0
[M+Na-2H]- 351.04207 181.1
[M]+ 330.06685 176.0
[M]- 330.06795 176.0
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.