CID 5115690

10-nitro-9,9'-biphenanthrene

Structural Information

Molecular Formula
C28H17NO2
SMILES
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C4=C(C5=CC=CC=C5C6=CC=CC=C64)[N+](=O)[O-]
InChI
InChI=1S/C28H17NO2/c30-29(31)28-25-16-8-6-13-22(25)21-12-5-7-15-24(21)27(28)26-17-18-9-1-2-10-19(18)20-11-3-4-14-23(20)26/h1-17H
InChIKey
YOZZJKPNSLNCAJ-UHFFFAOYSA-N
Compound name
9-nitro-10-phenanthren-9-ylphenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.12592 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13320 195.0
[M+Na]+ 422.11514 203.0
[M-H]- 398.11864 204.9
[M+NH4]+ 417.15974 207.5
[M+K]+ 438.08908 190.9
[M+H-H2O]+ 382.12318 186.7
[M+HCOO]- 444.12412 215.1
[M+CH3COO]- 458.13977 222.6
[M+Na-2H]- 420.10059 205.5
[M]+ 399.12537 195.7
[M]- 399.12647 195.7
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

No patent data available for this compound.