CID 2848599

Phox-i2

Structural Information

Molecular Formula
C18H15N3O4
SMILES
C1C=CC2C1C(NC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H15N3O4/c22-20(23)12-4-1-3-11(9-12)18-15-6-2-5-14(15)16-10-13(21(24)25)7-8-17(16)19-18/h1-5,7-10,14-15,18-19H,6H2
InChIKey
PADQUVZDTGNTLH-UHFFFAOYSA-N
Compound name
8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

337.10626 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.11354 177.0
[M+Na]+ 360.09548 191.0
[M+NH4]+ 355.14008 185.1
[M+K]+ 376.06942 190.3
[M-H]- 336.09898 183.5
[M+Na-2H]- 358.08093 182.0
[M]+ 337.10571 180.5
[M]- 337.10681 180.5
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