CID 3752258

5-ethyl-5,6-dihydro-3,8-dinitro-6-phenyl-6-phenanthridinol

Structural Information

Molecular Formula
C21H17N3O5
SMILES
CCN1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C(C1(C4=CC=CC=C4)O)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H17N3O5/c1-2-22-20-13-16(24(28)29)9-11-18(20)17-10-8-15(23(26)27)12-19(17)21(22,25)14-6-4-3-5-7-14/h3-13,25H,2H2,1H3
InChIKey
LPFQMSKRAJNKOH-UHFFFAOYSA-N
Compound name
5-ethyl-3,8-dinitro-6-phenylphenanthridin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

391.11682 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12410 189.9
[M+Na]+ 414.10604 194.4
[M-H]- 390.10954 195.3
[M+NH4]+ 409.15064 200.1
[M+K]+ 430.07998 181.5
[M+H-H2O]+ 374.11408 188.2
[M+HCOO]- 436.11502 207.6
[M+CH3COO]- 450.13067 210.1
[M+Na-2H]- 412.09149 199.6
[M]+ 391.11627 186.6
[M]- 391.11737 186.6
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