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

4
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 177.0
[M+Na]+ 378.10604 183.7
[M-H]- 354.10954 180.9
[M+NH4]+ 373.15064 189.7
[M+K]+ 394.07998 175.8
[M+H-H2O]+ 338.11408 174.1
[M+HCOO]- 400.11502 196.8
[M+CH3COO]- 414.13067 216.4
[M+Na-2H]- 376.09149 181.4
[M]+ 355.11627 175.6
[M]- 355.11737 175.6
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