CID 170732

Einecs 256-087-2

Structural Information

Molecular Formula
C27H17ClN2O3
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)NC4=CC(=CC=C4)Cl)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C27H17ClN2O3/c28-17-9-6-10-18(15-17)29-21-13-14-22(30-27(33)16-7-2-1-3-8-16)24-23(21)25(31)19-11-4-5-12-20(19)26(24)32/h1-15,29H,(H,30,33)
InChIKey
LGVJWBLKNKRNMY-UHFFFAOYSA-N
Compound name
N-[4-(3-chloroanilino)-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.09277 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.10005 206.6
[M+Na]+ 475.08199 214.7
[M-H]- 451.08549 217.5
[M+NH4]+ 470.12659 216.8
[M+K]+ 491.05593 206.8
[M+H-H2O]+ 435.09003 195.9
[M+HCOO]- 497.09097 222.7
[M+CH3COO]- 511.10662 215.4
[M+Na-2H]- 473.06744 210.4
[M]+ 452.09222 208.4
[M]- 452.09332 208.4
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