CID 360971

Nsc623702

Structural Information

Molecular Formula
C12H11NO7
SMILES
C1CC2OC(C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OO2
InChI
InChI=1S/C12H11NO7/c14-11(7-1-3-8(4-2-7)13(15)16)17-9-5-6-10-18-12(9)20-19-10/h1-4,9-10,12H,5-6H2
InChIKey
MVGQRQHLQWUYRF-UHFFFAOYSA-N
Compound name
6,7,8-trioxabicyclo[3.2.1]octan-2-yl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.05356 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.06084 156.5
[M+Na]+ 304.04278 161.1
[M-H]- 280.04628 164.1
[M+NH4]+ 299.08738 170.0
[M+K]+ 320.01672 159.6
[M+H-H2O]+ 264.05082 155.2
[M+HCOO]- 326.05176 174.3
[M+CH3COO]- 340.06741 191.0
[M+Na-2H]- 302.02823 165.2
[M]+ 281.05301 157.8
[M]- 281.05411 157.8
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.