CID 3846501

4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinoline-8-carboxylic acid

Structural Information

Molecular Formula
C19H16N2O4
SMILES
C1C=CC2C1C(NC3=C2C=C(C=C3)C(=O)O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H16N2O4/c22-19(23)12-6-9-17-16(10-12)14-2-1-3-15(14)18(20-17)11-4-7-13(8-5-11)21(24)25/h1-2,4-10,14-15,18,20H,3H2,(H,22,23)
InChIKey
UFPMJQOFADETFW-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.111 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11828 174.4
[M+Na]+ 359.10022 179.2
[M-H]- 335.10372 178.8
[M+NH4]+ 354.14482 187.6
[M+K]+ 375.07416 169.5
[M+H-H2O]+ 319.10826 171.0
[M+HCOO]- 381.10920 190.4
[M+CH3COO]- 395.12485 201.0
[M+Na-2H]- 357.08567 178.5
[M]+ 336.11045 169.2
[M]- 336.11155 169.2
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