CID 6454715

63768-01-4

Structural Information

Molecular Formula
C18H17NO3
SMILES
CCCCNC1=C2C(=C(C=C1)O)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H17NO3/c1-2-3-10-19-13-8-9-14(20)16-15(13)17(21)11-6-4-5-7-12(11)18(16)22/h4-9,19-20H,2-3,10H2,1H3
InChIKey
MLZFWBQTQKBDSJ-UHFFFAOYSA-N
Compound name
1-(butylamino)-4-hydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

295.12085 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.128126 165.9
[M+Na]+ 318.110068 174.6
[M-H]- 294.113574 170.2
[M+NH4]+ 313.154673 182.9
[M+K]+ 334.084008 169.3
[M+H-H2O]+ 278.118110 158.8
[M+HCOO]- 340.119051 185.9
[M+CH3COO]- 354.134701 207.1
[M+Na-2H]- 316.095516 171.3
[M]+ 295.12030142 167.3
[M]- 295.12139858 167.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe