CID 5276972

Schembl11948639

Structural Information

Molecular Formula
C19H17NO4
SMILES
C1=CC=C(C=C1)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C19H17NO4/c21-9-8-20-12-16(19(23)24)18(22)15-11-14(6-7-17(15)20)10-13-4-2-1-3-5-13/h1-7,11-12,21H,8-10H2,(H,23,24)
InChIKey
NNFYVCXXTFQCIH-UHFFFAOYSA-N
Compound name
6-benzyl-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

323.11575 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12303 174.1
[M+Na]+ 346.10497 182.4
[M-H]- 322.10847 178.1
[M+NH4]+ 341.14957 186.5
[M+K]+ 362.07891 176.8
[M+H-H2O]+ 306.11301 165.4
[M+HCOO]- 368.11395 192.2
[M+CH3COO]- 382.12960 205.0
[M+Na-2H]- 344.09042 177.8
[M]+ 323.11520 175.7
[M]- 323.11630 175.7
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

No patent data available for this compound.