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
2
Annotation Hits

8
References

1958
Patents

268.13107 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13835 157.6
[M+Na]+ 291.12029 160.9
[M-H]- 267.12379 162.6
[M+NH4]+ 286.16489 164.5
[M+K]+ 307.09423 166.4
[M+H-H2O]+ 251.12833 155.3
[M+HCOO]- 313.12927 169.7
[M+CH3COO]- 327.14492 167.3
[M+Na-2H]- 289.10574 165.8
[M]+ 268.13052 153.5
[M]- 268.13162 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