CID 84197

Benzo-15-crown-5

Structural Information

Molecular Formula
C14H20O5
SMILES
C1COCCOC2=CC=CC=C2OCCOCCO1
InChI
InChI=1S/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2
InChIKey
FNEPSTUXZLEUCK-UHFFFAOYSA-N
Compound name
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

2070
Patents

268.13107 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.138346 157.6
[M+Na]+ 291.120288 160.9
[M-H]- 267.123794 162.6
[M+NH4]+ 286.164893 164.5
[M+K]+ 307.094228 166.4
[M+H-H2O]+ 251.128330 155.3
[M+HCOO]- 313.129271 169.7
[M+CH3COO]- 327.144921 167.3
[M+Na-2H]- 289.105736 165.8
[M]+ 268.13052142 153.5
[M]- 268.13161858 153.5
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