CID 233212

92438-39-6

Structural Information

Molecular Formula
C15H10N2O4
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H10N2O4/c18-14-11-7-4-8-12(17(20)21)13(11)15(19)16(14)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKey
IYJLTOTUYACXLP-UHFFFAOYSA-N
Compound name
2-benzyl-4-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

282.06406 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07134 161.2
[M+Na]+ 305.05328 169.5
[M-H]- 281.05678 168.3
[M+NH4]+ 300.09788 177.5
[M+K]+ 321.02722 161.3
[M+H-H2O]+ 265.06132 157.9
[M+HCOO]- 327.06226 184.7
[M+CH3COO]- 341.07791 193.9
[M+Na-2H]- 303.03873 167.1
[M]+ 282.06351 160.8
[M]- 282.06461 160.8
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