CID 70700728

3a,4,7,7a-tetrahydro-2-[[[(4-nitrophenyl)methoxy]carbonyl]oxy]-4,7-methano-1h-isoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C17H14N2O7
SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)OC(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H14N2O7/c20-15-13-10-3-4-11(7-10)14(13)16(21)18(15)26-17(22)25-8-9-1-5-12(6-2-9)19(23)24/h1-6,10-11,13-14H,7-8H2
InChIKey
JQPBWZAECBQIKQ-UHFFFAOYSA-N
Compound name
(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) (4-nitrophenyl)methyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

358.0801 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08738 180.1
[M+Na]+ 381.06932 185.9
[M-H]- 357.07282 186.8
[M+NH4]+ 376.11392 197.8
[M+K]+ 397.04326 180.0
[M+H-H2O]+ 341.07736 179.5
[M+HCOO]- 403.07830 200.2
[M+CH3COO]- 417.09395 206.4
[M+Na-2H]- 379.05477 181.7
[M]+ 358.07955 182.6
[M]- 358.08065 182.6
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

patents stripe