CID 5277115

Schembl1044730

Structural Information

Molecular Formula
C19H16ClNO5
SMILES
C1=CC2=C(C=C1CC3=C(C=CC(=C3)O)Cl)C(=O)C(=CN2CCO)C(=O)O
InChI
InChI=1S/C19H16ClNO5/c20-16-3-2-13(23)9-12(16)7-11-1-4-17-14(8-11)18(24)15(19(25)26)10-21(17)5-6-22/h1-4,8-10,22-23H,5-7H2,(H,25,26)
InChIKey
AIJQPSMWIMXPDQ-UHFFFAOYSA-N
Compound name
6-[(2-chloro-5-hydroxyphenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

373.0717 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.07898 181.9
[M+Na]+ 396.06092 192.0
[M-H]- 372.06442 185.2
[M+NH4]+ 391.10552 193.0
[M+K]+ 412.03486 185.3
[M+H-H2O]+ 356.06896 174.6
[M+HCOO]- 418.06990 194.1
[M+CH3COO]- 432.08555 211.4
[M+Na-2H]- 394.04637 183.6
[M]+ 373.07115 186.4
[M]- 373.07225 186.4
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