CID 5277034

Schembl1043702

Structural Information

Molecular Formula
C19H15Cl2NO5S
SMILES
CS(=O)(=O)CN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C19H15Cl2NO5S/c1-28(26,27)10-22-9-14(19(24)25)18(23)13-8-11(5-6-16(13)22)7-12-3-2-4-15(20)17(12)21/h2-6,8-9H,7,10H2,1H3,(H,24,25)
InChIKey
QVSDLOYYEVHRAJ-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfonylmethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

439.0048 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.01208 191.5
[M+Na]+ 461.99402 203.0
[M-H]- 437.99752 197.4
[M+NH4]+ 457.03862 202.4
[M+K]+ 477.96796 196.1
[M+H-H2O]+ 422.00206 185.7
[M+HCOO]- 484.00300 195.8
[M+CH3COO]- 498.01865 222.3
[M+Na-2H]- 459.97947 193.0
[M]+ 439.00425 201.2
[M]- 439.00535 201.2
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