CID 5277023

Schembl1045940

Structural Information

Molecular Formula
C20H18ClNO4S
SMILES
CSC1=CC(=C(C=C1)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C20H18ClNO4S/c1-27-14-3-4-17(21)13(10-14)8-12-2-5-18-15(9-12)19(24)16(20(25)26)11-22(18)6-7-23/h2-5,9-11,23H,6-8H2,1H3,(H,25,26)
InChIKey
HGAUADAVKARASN-UHFFFAOYSA-N
Compound name
6-[(2-chloro-5-methylsulfanylphenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

403.0645 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.07178 188.7
[M+Na]+ 426.05372 198.7
[M-H]- 402.05722 193.1
[M+NH4]+ 421.09832 199.9
[M+K]+ 442.02766 191.1
[M+H-H2O]+ 386.06176 181.7
[M+HCOO]- 448.06270 197.0
[M+CH3COO]- 462.07835 217.6
[M+Na-2H]- 424.03917 188.5
[M]+ 403.06395 196.1
[M]- 403.06505 196.1
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.