CID 2827467

4-nitro-2-(1-phenylethyl)-1h-isoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C16H12N2O4
SMILES
CC(C1=CC=CC=C1)N2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H12N2O4/c1-10(11-6-3-2-4-7-11)17-15(19)12-8-5-9-13(18(21)22)14(12)16(17)20/h2-10H,1H3
InChIKey
ZQYVFBYTYFPDJZ-UHFFFAOYSA-N
Compound name
4-nitro-2-(1-phenylethyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

296.0797 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.086976 165.5
[M+Na]+ 319.068918 173.0
[M-H]- 295.072424 172.4
[M+NH4]+ 314.113523 181.0
[M+K]+ 335.042858 165.1
[M+H-H2O]+ 279.076960 162.2
[M+HCOO]- 341.077901 187.6
[M+CH3COO]- 355.093551 197.7
[M+Na-2H]- 317.054366 169.7
[M]+ 296.07915142 164.7
[M]- 296.08024858 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe