CID 5277110

Schembl1045247

Structural Information

Molecular Formula
C20H18ClNO6S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C20H18ClNO6S/c1-29(27,28)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
SGUQLLGOLHDKRZ-UHFFFAOYSA-N
Compound name
6-[(2-chloro-5-methylsulfonylphenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

435.05432 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.06160 194.6
[M+Na]+ 458.04354 204.6
[M-H]- 434.04704 199.3
[M+NH4]+ 453.08814 204.2
[M+K]+ 474.01748 198.1
[M+H-H2O]+ 418.05158 187.9
[M+HCOO]- 480.05252 202.0
[M+CH3COO]- 494.06817 221.5
[M+Na-2H]- 456.02899 196.1
[M]+ 435.05377 203.0
[M]- 435.05487 203.0
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.