CID 135434046

Nsc676859

Structural Information

Molecular Formula
C21H15BrN3O
SMILES
CC(C(=O)N=[N+]1C2=CC=CC=C2NC3=C1C4=CC=CC5=C4C3=CC=C5)Br
InChI
InChI=1S/C21H14BrN3O/c1-12(22)21(26)24-25-17-11-3-2-10-16(17)23-19-14-8-4-6-13-7-5-9-15(18(13)14)20(19)25/h2-12H,1H3/p+1
InChIKey
FYOSFIBIQACHAD-UHFFFAOYSA-O
Compound name
N-(12H-acenaphthyleno[2,1-b]quinoxalin-7-ium-7-ylidene)-2-bromopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.03986 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.04714 191.9
[M+Na]+ 427.02908 204.4
[M-H]- 403.03258 199.5
[M+NH4]+ 422.07368 209.1
[M+K]+ 443.00302 186.2
[M+H-H2O]+ 387.03712 191.7
[M+HCOO]- 449.03806 208.7
[M+CH3COO]- 463.05371 203.6
[M+Na-2H]- 425.01453 202.2
[M]+ 404.03931 213.5
[M]- 404.04041 213.5
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.