CID 2771382

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

2D Structure

compound 2d structure
1
Annotation Hits

3
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

literature stripe

Patent stripe

patents stripe