CID 135480778

(6,7-difluoro-3-methyl-1,4-dioxy-quinoxalin-2-yl)-(4-fluoro-benzyl)-amine

Structural Information

Molecular Formula
C16H12F3N3O2
SMILES
CC1=[N+](C2=CC(=C(C=C2[N+](=C1NCC3=CC=C(C=C3)F)[O-])F)F)[O-]
InChI
InChI=1S/C16H12F3N3O2/c1-9-16(20-8-10-2-4-11(17)5-3-10)22(24)15-7-13(19)12(18)6-14(15)21(9)23/h2-7,20H,8H2,1H3
InChIKey
WFZLWKFRXDLPRY-UHFFFAOYSA-N
Compound name
6,7-difluoro-N-[(4-fluorophenyl)methyl]-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

335.08817 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09545 174.8
[M+Na]+ 358.07739 184.4
[M-H]- 334.08089 174.4
[M+NH4]+ 353.12199 184.6
[M+K]+ 374.05133 167.9
[M+H-H2O]+ 318.08543 172.0
[M+HCOO]- 380.08637 190.7
[M+CH3COO]- 394.10202 198.0
[M+Na-2H]- 356.06284 181.6
[M]+ 335.08762 168.3
[M]- 335.08872 168.3
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.