CID 175744

1-(4-chloro-3-nitrophenyl)-4-propylbicycloorthocarboxylate

Structural Information

Molecular Formula
C14H16ClNO5
SMILES
CCCC12COC(OC1)(OC2)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H16ClNO5/c1-2-5-13-7-19-14(20-8-13,21-9-13)10-3-4-11(15)12(6-10)16(17)18/h3-4,6H,2,5,7-9H2,1H3
InChIKey
UPAHWEDXGGOWDY-UHFFFAOYSA-N
Compound name
1-(4-chloro-3-nitrophenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.0717 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07898 162.3
[M+Na]+ 336.06092 167.1
[M-H]- 312.06442 164.0
[M+NH4]+ 331.10552 180.7
[M+K]+ 352.03486 164.0
[M+H-H2O]+ 296.06896 160.7
[M+HCOO]- 358.06990 168.3
[M+CH3COO]- 372.08555 201.2
[M+Na-2H]- 334.04637 177.7
[M]+ 313.07115 168.9
[M]- 313.07225 168.9
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.