CID 5277052

Schembl1045332

Structural Information

Molecular Formula
C19H15Cl2NO5
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=C(C3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO)O
InChI
InChI=1S/C19H15Cl2NO5/c20-13-3-1-2-10(16(13)21)8-11-4-5-14-15(17(11)24)18(25)12(19(26)27)9-22(14)6-7-23/h1-5,9,23-24H,6-8H2,(H,26,27)
InChIKey
BTKLXWLTNRYSPS-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-5-hydroxy-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

407.0327 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03998 185.3
[M+Na]+ 430.02192 196.6
[M-H]- 406.02542 188.3
[M+NH4]+ 425.06652 195.9
[M+K]+ 445.99586 189.3
[M+H-H2O]+ 390.02996 179.1
[M+HCOO]- 452.03090 192.7
[M+CH3COO]- 466.04655 216.8
[M+Na-2H]- 428.00737 185.9
[M]+ 407.03215 191.7
[M]- 407.03325 191.7
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

patents stripe