CID 59858273

Schembl13991316

Structural Information

Molecular Formula
C24H18ClN3O3
SMILES
CC1=C(C=CC(=C1)CCC#N)OC2=C(C3=C(C(=C2Cl)N)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C24H18ClN3O3/c1-12-11-13(5-4-10-26)8-9-16(12)31-24-19(25)20(27)17-18(21(24)28)23(30)15-7-3-2-6-14(15)22(17)29/h2-3,6-9,11H,4-5,27-28H2,1H3
InChIKey
BUBSAYORVKRGPI-UHFFFAOYSA-N
Compound name
3-[4-(1,4-diamino-3-chloro-9,10-dioxoanthracen-2-yl)oxy-3-methylphenyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

431.10367 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.11095 212.8
[M+Na]+ 454.09289 226.3
[M-H]- 430.09639 219.0
[M+NH4]+ 449.13749 223.7
[M+K]+ 470.06683 215.7
[M+H-H2O]+ 414.10093 198.9
[M+HCOO]- 476.10187 225.2
[M+CH3COO]- 490.11752 220.5
[M+Na-2H]- 452.07834 211.6
[M]+ 431.10312 211.0
[M]- 431.10422 211.0
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