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
3
Annotation Hits

0
References

6
Patents

355.11682 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.124096 177.0
[M+Na]+ 378.106038 183.7
[M-H]- 354.109544 180.9
[M+NH4]+ 373.150643 189.7
[M+K]+ 394.079978 175.8
[M+H-H2O]+ 338.114080 174.1
[M+HCOO]- 400.115021 196.8
[M+CH3COO]- 414.130671 216.4
[M+Na-2H]- 376.091486 181.4
[M]+ 355.11627142 175.6
[M]- 355.11736858 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