CID 4080116

331460-10-7

Structural Information

Molecular Formula
C15H10N2O8
SMILES
C1OC2=C(O1)C=C(C(=C2)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H10N2O8/c18-15(9-1-3-11(4-2-9)16(19)20)23-7-10-5-13-14(25-8-24-13)6-12(10)17(21)22/h1-6H,7-8H2
InChIKey
AXEOPFBUTAPVPS-UHFFFAOYSA-N
Compound name
(6-nitro-1,3-benzodioxol-5-yl)methyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0437 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05098 177.1
[M+Na]+ 369.03292 180.9
[M-H]- 345.03642 185.7
[M+NH4]+ 364.07752 187.1
[M+K]+ 385.00686 173.2
[M+H-H2O]+ 329.04096 178.0
[M+HCOO]- 391.04190 198.7
[M+CH3COO]- 405.05755 198.6
[M+Na-2H]- 367.01837 186.0
[M]+ 346.04315 177.7
[M]- 346.04425 177.7
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.