CID 482659

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

Structural Information

Molecular Formula
C16H10BrF3N2O2S
SMILES
C1=CC=C(C=C1)SC2=C(N(C3=C([N+]2=O)C=C(C=C3)C(F)(F)F)[O-])CBr
InChI
InChI=1S/C16H10BrF3N2O2S/c17-9-14-15(25-11-4-2-1-3-5-11)22(24)13-8-10(16(18,19)20)6-7-12(13)21(14)23/h1-8H,9H2
InChIKey
PBUILCQXHOICFI-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-4-oxido-2-phenylsulfanyl-7-(trifluoromethyl)quinoxalin-1-ium 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.95984 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.96712 181.3
[M+Na]+ 452.94906 194.7
[M-H]- 428.95256 184.8
[M+NH4]+ 447.99366 193.6
[M+K]+ 468.92300 175.6
[M+H-H2O]+ 412.95710 181.7
[M+HCOO]- 474.95804 190.3
[M+CH3COO]- 488.97369 210.2
[M+Na-2H]- 450.93451 187.6
[M]+ 429.95929 198.4
[M]- 429.96039 198.4
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.