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]+ 288.09788 160.7
[M+Na]+ 310.07982 166.4
[M-H]- 286.08332 166.9
[M+NH4]+ 305.12442 176.2
[M+K]+ 326.05376 158.8
[M+H-H2O]+ 270.08786 157.3
[M+HCOO]- 332.08880 182.6
[M+CH3COO]- 346.10445 196.5
[M+Na-2H]- 308.06527 166.1
[M]+ 287.09005 156.4
[M]- 287.09115 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.