CID 9269

12-crown-4

Structural Information

Molecular Formula
C8H16O4
SMILES
C1COCCOCCOCCO1
InChI
InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2
InChIKey
XQQZRZQVBFHBHL-UHFFFAOYSA-N
Compound name
1,4,7,10-tetraoxacyclododecane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

67
References

7985
Patents

176.10486 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.11214 135.8
[M+Na]+ 199.09408 138.7
[M-H]- 175.09758 138.5
[M+NH4]+ 194.13868 147.0
[M+K]+ 215.06802 144.7
[M+H-H2O]+ 159.10212 133.8
[M+HCOO]- 221.10306 150.7
[M+CH3COO]- 235.11871 170.0
[M+Na-2H]- 197.07953 144.4
[M]+ 176.10431 130.7
[M]- 176.10541 130.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.