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 175.3
[M+Na]+ 360.09548 178.6
[M-H]- 336.09898 180.6
[M+NH4]+ 355.14008 187.5
[M+K]+ 376.06942 165.3
[M+H-H2O]+ 320.10352 175.4
[M+HCOO]- 382.10446 193.6
[M+CH3COO]- 396.12011 198.7
[M+Na-2H]- 358.08093 182.7
[M]+ 337.10571 168.5
[M]- 337.10681 168.5
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