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

10
Patents

358.0801 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.087376 180.1
[M+Na]+ 381.069318 185.9
[M-H]- 357.072824 186.8
[M+NH4]+ 376.113923 197.8
[M+K]+ 397.043258 180.0
[M+H-H2O]+ 341.077360 179.5
[M+HCOO]- 403.078301 200.2
[M+CH3COO]- 417.093951 206.4
[M+Na-2H]- 379.054766 181.7
[M]+ 358.07955142 182.6
[M]- 358.08064858 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