CID 586075

Benzo-12-crown-4

Structural Information

Molecular Formula
C12H16O4
SMILES
C1COCCOC2=CC=CC=C2OCCO1
InChI
InChI=1S/C12H16O4/c1-2-4-12-11(3-1)15-9-7-13-5-6-14-8-10-16-12/h1-4H,5-10H2
InChIKey
OAJNZFCPJVBYHB-UHFFFAOYSA-N
Compound name
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

816
Patents

224.10486 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11214 145.2
[M+Na]+ 247.09408 157.7
[M+NH4]+ 242.13868 152.8
[M+K]+ 263.06802 152.7
[M-H]- 223.09758 153.3
[M+Na-2H]- 245.07953 150.0
[M]+ 224.10431 149.1
[M]- 224.10541 149.1
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