CID 897064

667446-41-5

Structural Information

Molecular Formula
C13H8N2O5
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)CC3=CC=CO3
InChI
InChI=1S/C13H8N2O5/c16-12-9-4-1-5-10(15(18)19)11(9)13(17)14(12)7-8-3-2-6-20-8/h1-6H,7H2
InChIKey
INAULTGLYURLBW-UHFFFAOYSA-N
Compound name
2-(furan-2-ylmethyl)-4-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.04333 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.05061 157.2
[M+Na]+ 295.03255 166.1
[M-H]- 271.03605 165.5
[M+NH4]+ 290.07715 174.4
[M+K]+ 311.00649 160.1
[M+H-H2O]+ 255.04059 155.5
[M+HCOO]- 317.04153 181.4
[M+CH3COO]- 331.05718 190.4
[M+Na-2H]- 293.01800 162.8
[M]+ 272.04278 158.8
[M]- 272.04388 158.8
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.