CID 5490108

Einecs 250-775-6

Structural Information

Molecular Formula
C18H17N3O5
SMILES
CCC(C)NC1=C2C(=C(C=C1)N)C(=O)C3=C(C=CC(=C3C2=O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H17N3O5/c1-3-8(2)20-10-5-4-9(19)13-14(10)18(24)16-12(22)7-6-11(21(25)26)15(16)17(13)23/h4-8,20,22H,3,19H2,1-2H3
InChIKey
WQNHLAKNRJAPAL-UHFFFAOYSA-N
Compound name
1-amino-4-(butan-2-ylamino)-5-hydroxy-8-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

355.11682 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.12410 178.7
[M+Na]+ 378.10604 190.6
[M+NH4]+ 373.15064 184.7
[M+K]+ 394.07998 188.0
[M-H]- 354.10954 182.3
[M+Na-2H]- 376.09149 180.9
[M]+ 355.11627 181.0
[M]- 355.11737 181.0
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