CID 166349

Einecs 276-994-7

Structural Information

Molecular Formula
C21H19N3O5
SMILES
CCOCCCN1C(=O)C2=C(C3=C(C(=C2C1=O)N)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C21H19N3O5/c1-2-29-9-5-8-24-20(27)14-15(21(24)28)17(23)13-12(16(14)22)18(25)10-6-3-4-7-11(10)19(13)26/h3-4,6-7H,2,5,8-9,22-23H2,1H3
InChIKey
XWSOHSMPVBUXMC-UHFFFAOYSA-N
Compound name
4,11-diamino-2-(3-ethoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

393.13248 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13976 191.5
[M+Na]+ 416.12170 205.3
[M-H]- 392.12520 198.1
[M+NH4]+ 411.16630 206.3
[M+K]+ 432.09564 199.4
[M+H-H2O]+ 376.12974 183.4
[M+HCOO]- 438.13068 215.1
[M+CH3COO]- 452.14633 230.9
[M+Na-2H]- 414.10715 194.6
[M]+ 393.13193 200.3
[M]- 393.13303 200.3
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