CID 2724802

4'-aminobenzo-18-crown-6

Structural Information

Molecular Formula
C16H25NO6
SMILES
C1COCCOCCOC2=C(C=CC(=C2)N)OCCOCCO1
InChI
InChI=1S/C16H25NO6/c17-14-1-2-15-16(13-14)23-12-10-21-8-6-19-4-3-18-5-7-20-9-11-22-15/h1-2,13H,3-12,17H2
InChIKey
PZXYILUXRGTFGD-UHFFFAOYSA-N
Compound name
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

241
Patents

327.16818 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17546 177.1
[M+Na]+ 350.15740 179.1
[M-H]- 326.16090 182.8
[M+NH4]+ 345.20200 179.4
[M+K]+ 366.13134 185.0
[M+H-H2O]+ 310.16544 174.6
[M+HCOO]- 372.16638 186.5
[M+CH3COO]- 386.18203 184.7
[M+Na-2H]- 348.14285 182.6
[M]+ 327.16763 171.0
[M]- 327.16873 171.0
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