CID 5277008

Schembl1045374

Structural Information

Molecular Formula
C20H17Cl2NO5S
SMILES
CS(=O)(=O)CCN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C20H17Cl2NO5S/c1-29(27,28)8-7-23-11-15(20(25)26)19(24)14-10-12(5-6-17(14)23)9-13-3-2-4-16(21)18(13)22/h2-6,10-11H,7-9H2,1H3,(H,25,26)
InChIKey
UQQPDUGMVXMIGW-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-methylsulfonylethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

453.02045 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.02773 195.9
[M+Na]+ 476.00967 206.9
[M-H]- 452.01317 201.5
[M+NH4]+ 471.05427 206.2
[M+K]+ 491.98361 199.8
[M+H-H2O]+ 436.01771 189.8
[M+HCOO]- 498.01865 199.8
[M+CH3COO]- 512.03430 225.1
[M+Na-2H]- 473.99512 196.8
[M]+ 453.01990 205.8
[M]- 453.02100 205.8
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