CID 5143406

10-(4-nitrobenzylidene)-9-anthrone

Structural Information

Molecular Formula
C21H13NO3
SMILES
C1=CC=C2C(=C1)C(=CC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4C2=O
InChI
InChI=1S/C21H13NO3/c23-21-18-7-3-1-5-16(18)20(17-6-2-4-8-19(17)21)13-14-9-11-15(12-10-14)22(24)25/h1-13H
InChIKey
BPZYCLNHYSVYML-UHFFFAOYSA-N
Compound name
10-[(4-nitrophenyl)methylidene]anthracen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

327.08954 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09682 174.9
[M+Na]+ 350.07876 181.7
[M-H]- 326.08226 183.0
[M+NH4]+ 345.12336 189.3
[M+K]+ 366.05270 171.3
[M+H-H2O]+ 310.08680 169.9
[M+HCOO]- 372.08774 195.9
[M+CH3COO]- 386.10339 204.9
[M+Na-2H]- 348.06421 182.3
[M]+ 327.08899 172.3
[M]- 327.09009 172.3
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