CID 5277033

Schembl1046355

Structural Information

Molecular Formula
C19H15Cl2NO3S
SMILES
CSCN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C19H15Cl2NO3S/c1-26-10-22-9-14(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
SNNCWOCUTZQJES-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

407.01498 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.02226 185.5
[M+Na]+ 430.00420 196.9
[M-H]- 406.00770 190.8
[M+NH4]+ 425.04880 198.0
[M+K]+ 445.97814 188.9
[M+H-H2O]+ 390.01224 179.4
[M+HCOO]- 452.01318 190.5
[M+CH3COO]- 466.02883 218.7
[M+Na-2H]- 427.98965 185.3
[M]+ 407.01443 194.1
[M]- 407.01553 194.1
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

patents stripe