CID 103214

Einecs 265-458-8

Structural Information

Molecular Formula
C18H13N3O4
SMILES
CCN1C(=O)C2=C(C3=C(C(=C2C1=O)N)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C18H13N3O4/c1-2-21-17(24)11-12(18(21)25)14(20)10-9(13(11)19)15(22)7-5-3-4-6-8(7)16(10)23/h3-6H,2,19-20H2,1H3
InChIKey
MJRAWDJHNNPSHG-UHFFFAOYSA-N
Compound name
4,11-diamino-2-ethylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

335.0906 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09788 175.1
[M+Na]+ 358.07982 190.9
[M-H]- 334.08332 182.5
[M+NH4]+ 353.12442 192.6
[M+K]+ 374.05376 184.6
[M+H-H2O]+ 318.08786 168.0
[M+HCOO]- 380.08880 199.8
[M+CH3COO]- 394.10445 188.6
[M+Na-2H]- 356.06527 179.7
[M]+ 335.09005 181.8
[M]- 335.09115 181.8
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

patents stripe