CID 117115

Einecs 275-336-6

Structural Information

Molecular Formula
C24H21NO3
SMILES
CCCCC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C24H21NO3/c1-2-3-6-15-9-11-16(12-10-15)25-19-13-14-20(26)22-21(19)23(27)17-7-4-5-8-18(17)24(22)28/h4-5,7-14,25-26H,2-3,6H2,1H3
InChIKey
ITLXCSMSIXIRBB-UHFFFAOYSA-N
Compound name
1-(4-butylanilino)-4-hydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

371.15213 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.15941 188.7
[M+Na]+ 394.14135 196.7
[M-H]- 370.14485 195.8
[M+NH4]+ 389.18595 202.0
[M+K]+ 410.11529 189.8
[M+H-H2O]+ 354.14939 179.3
[M+HCOO]- 416.15033 207.7
[M+CH3COO]- 430.16598 198.5
[M+Na-2H]- 392.12680 192.4
[M]+ 371.15158 189.7
[M]- 371.15268 189.7
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