CID 5276998

Schembl11948627

Structural Information

Molecular Formula
C19H16ClNO4
SMILES
C1=CC(=CC(=C1)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C19H16ClNO4/c20-14-3-1-2-12(9-14)8-13-4-5-17-15(10-13)18(23)16(19(24)25)11-21(17)6-7-22/h1-5,9-11,22H,6-8H2,(H,24,25)
InChIKey
XPFOJPXQQOPNNB-UHFFFAOYSA-N
Compound name
6-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

357.07678 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08406 179.3
[M+Na]+ 380.06600 189.2
[M-H]- 356.06950 183.5
[M+NH4]+ 375.11060 191.5
[M+K]+ 396.03994 182.3
[M+H-H2O]+ 340.07404 171.5
[M+HCOO]- 402.07498 192.8
[M+CH3COO]- 416.09063 209.9
[M+Na-2H]- 378.05145 181.9
[M]+ 357.07623 183.6
[M]- 357.07733 183.6
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