CID 2859888

353484-61-4

Structural Information

Molecular Formula
C16H17NO4
SMILES
CCOC(=O)C1=CC2=C(C=C1)NC(C3C2C=CC3)C(=O)O
InChI
InChI=1S/C16H17NO4/c1-2-21-16(20)9-6-7-13-12(8-9)10-4-3-5-11(10)14(17-13)15(18)19/h3-4,6-8,10-11,14,17H,2,5H2,1H3,(H,18,19)
InChIKey
MCLDLXLZBMYXOG-UHFFFAOYSA-N
Compound name
8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

287.11575 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 165.2
[M+Na]+ 310.10497 171.6
[M-H]- 286.10847 166.2
[M+NH4]+ 305.14957 181.9
[M+K]+ 326.07891 167.4
[M+H-H2O]+ 270.11301 158.9
[M+HCOO]- 332.11395 179.6
[M+CH3COO]- 346.12960 197.2
[M+Na-2H]- 308.09042 166.2
[M]+ 287.11520 164.0
[M]- 287.11630 164.0
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