CID 376999

Nsc658217

Structural Information

Molecular Formula

C₁₆H₁₈N₄O₂

SMILES

CCCCC1(C(=O)C2=CC=CC3=C2N(C1=O)CCC3)N=[N+]=[N-]

InChI

InChI=1S/C16H18N4O2/c1-2-3-9-16(18-19-17)14(21)12-8-4-6-11-7-5-10-20(13(11)12)15(16)22/h4,6,8H,2-3,5,7,9-10H2,1H3

InChIKey

KVSUIQWDNDCEMW-UHFFFAOYSA-N

Compound name

3-azido-3-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.14297 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.150246	165.4
[M+Na]+	321.132188	171.3
[M-H]-	297.135694	170.3
[M+NH4]+	316.176793	183.4
[M+K]+	337.106128	163.0
[M+H-H2O]+	281.140230	161.1
[M+HCOO]-	343.141171	187.4
[M+CH3COO]-	357.156821	209.2
[M+Na-2H]-	319.117636	175.3
[M]+	298.14242142	162.9
[M]-	298.14351858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.