CID 3045800

61152-65-6

Structural Information

Molecular Formula
C14H12N4O6
SMILES
C1C=CCC2C1C(=O)N(C2=O)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O6/c19-13-9-3-1-2-4-10(9)14(20)16(13)15-11-6-5-8(17(21)22)7-12(11)18(23)24/h1-2,5-7,9-10,15H,3-4H2
InChIKey
GFHAYKUSGKWWIA-UHFFFAOYSA-N
Compound name
2-(2,4-dinitroanilino)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.07568 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08296 170.8
[M+Na]+ 355.06490 174.5
[M-H]- 331.06840 176.8
[M+NH4]+ 350.10950 182.7
[M+K]+ 371.03884 163.4
[M+H-H2O]+ 315.07294 171.3
[M+HCOO]- 377.07388 192.4
[M+CH3COO]- 391.08953 199.8
[M+Na-2H]- 353.05035 177.9
[M]+ 332.07513 164.9
[M]- 332.07623 164.9
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.