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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.15025 165.4
[M+Na]+ 321.13219 171.3
[M-H]- 297.13569 170.3
[M+NH4]+ 316.17679 183.4
[M+K]+ 337.10613 163.0
[M+H-H2O]+ 281.14023 161.1
[M+HCOO]- 343.14117 187.4
[M+CH3COO]- 357.15682 209.2
[M+Na-2H]- 319.11764 175.3
[M]+ 298.14242 162.9
[M]- 298.14352 162.9
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.