CID 67212

1-(butylamino)anthraquinone

Structural Information

Molecular Formula
C18H17NO2
SMILES
CCCCNC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H17NO2/c1-2-3-11-19-15-10-6-9-14-16(15)18(21)13-8-5-4-7-12(13)17(14)20/h4-10,19H,2-3,11H2,1H3
InChIKey
AHOSCUOPPDQVDR-UHFFFAOYSA-N
Compound name
1-(butylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

84
Patents

279.12592 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13320 162.5
[M+Na]+ 302.11514 171.0
[M-H]- 278.11864 167.9
[M+NH4]+ 297.15974 180.7
[M+K]+ 318.08908 165.6
[M+H-H2O]+ 262.12318 155.1
[M+HCOO]- 324.12412 183.9
[M+CH3COO]- 338.13977 206.0
[M+Na-2H]- 300.10059 168.9
[M]+ 279.12537 163.8
[M]- 279.12647 163.8
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