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

754
Patents

224.10486 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.112136 145.4
[M+Na]+ 247.094078 150.2
[M-H]- 223.097584 149.4
[M+NH4]+ 242.138683 156.0
[M+K]+ 263.068018 154.5
[M+H-H2O]+ 207.102120 142.9
[M+HCOO]- 269.103061 160.4
[M+CH3COO]- 283.118711 156.6
[M+Na-2H]- 245.079526 154.8
[M]+ 224.10431142 142.2
[M]- 224.10540858 142.2
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