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

13
Patents

337.10626 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.113536 175.3
[M+Na]+ 360.095478 178.6
[M-H]- 336.098984 180.6
[M+NH4]+ 355.140083 187.5
[M+K]+ 376.069418 165.3
[M+H-H2O]+ 320.103520 175.4
[M+HCOO]- 382.104461 193.6
[M+CH3COO]- 396.120111 198.7
[M+Na-2H]- 358.080926 182.7
[M]+ 337.10571142 168.5
[M]- 337.10680858 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

literature stripe

Patent stripe

patents stripe