CID 602198

4-nitrobenzo-18-crown-6

Structural Information

Molecular Formula
C16H23NO8
SMILES
C1COCCOCCOC2=C(C=CC(=C2)[N+](=O)[O-])OCCOCCO1
InChI
InChI=1S/C16H23NO8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2
InChIKey
LQXOKBZWNFJJGI-UHFFFAOYSA-N
Compound name
20-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

357.14236 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.14964 173.3
[M+Na]+ 380.13158 183.7
[M+NH4]+ 375.17618 177.8
[M+K]+ 396.10552 183.8
[M-H]- 356.13508 184.5
[M+Na-2H]- 378.11703 175.0
[M]+ 357.14181 177.4
[M]- 357.14291 177.4
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

patents stripe