CID 3045799

61152-64-5

Structural Information

Molecular Formula
C14H13N3O4
SMILES
C1C=CCC2C1C(=O)N(C2=O)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H13N3O4/c18-13-11-3-1-2-4-12(11)14(19)16(13)15-9-5-7-10(8-6-9)17(20)21/h1-2,5-8,11-12,15H,3-4H2
InChIKey
POGFKEKSMNKBPE-UHFFFAOYSA-N
Compound name
2-(4-nitroanilino)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.0906 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.097876 160.7
[M+Na]+ 310.079818 166.4
[M-H]- 286.083324 166.9
[M+NH4]+ 305.124423 176.2
[M+K]+ 326.053758 158.8
[M+H-H2O]+ 270.087860 157.3
[M+HCOO]- 332.088801 182.6
[M+CH3COO]- 346.104451 196.5
[M+Na-2H]- 308.065266 166.1
[M]+ 287.09005142 156.4
[M]- 287.09114858 156.4
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.