CID 482658

7-methyl-3-bromomethyl-2-phenylthioquinoxaline-1,4-dioxide

Structural Information

Molecular Formula
C16H13BrN2O2S
SMILES
CC1=CC2=C(C=C1)N(C(=C([N+]2=O)SC3=CC=CC=C3)CBr)[O-]
InChI
InChI=1S/C16H13BrN2O2S/c1-11-7-8-13-14(9-11)19(21)16(15(10-17)18(13)20)22-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKey
WXWFYPDETPZIKO-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-7-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.9881 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.99538 168.5
[M+Na]+ 398.97732 181.7
[M-H]- 374.98082 175.7
[M+NH4]+ 394.02192 183.1
[M+K]+ 414.95126 163.6
[M+H-H2O]+ 358.98536 171.4
[M+HCOO]- 420.98630 182.1
[M+CH3COO]- 435.00195 203.1
[M+Na-2H]- 396.96277 175.7
[M]+ 375.98755 189.2
[M]- 375.98865 189.2
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

No patent data available for this compound.