CID 254111

Nsc77867

Structural Information

Molecular Formula
C22H12N2O2
SMILES
C1=CC=C2C(=C1)C=CC3=C2[N+](=O)C4=C(N3[O-])C5=CC=CC6=C5C4=CC=C6
InChI
InChI=1S/C22H12N2O2/c25-23-18-12-11-13-5-1-2-8-15(13)20(18)24(26)22-17-10-4-7-14-6-3-9-16(19(14)17)21(22)23/h1-12H
InChIKey
HNJNGMRVSDFONS-UHFFFAOYSA-N
Compound name
14-oxido-14-aza-3-azoniahexacyclo[14.7.1.02,15.04,13.05,10.020,24]tetracosa-1(23),2(15),4(13),5,7,9,11,16,18,20(24),21-undecaene 3-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.08987 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09715 176.9
[M+Na]+ 359.07909 188.3
[M-H]- 335.08259 181.8
[M+NH4]+ 354.12369 193.2
[M+K]+ 375.05303 175.5
[M+H-H2O]+ 319.08713 170.6
[M+HCOO]- 381.08807 193.5
[M+CH3COO]- 395.10372 187.5
[M+Na-2H]- 357.06454 187.4
[M]+ 336.08932 179.4
[M]- 336.09042 179.4
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

No patent data available for this compound.