CID 43081708

4-(methylsulfanyl)-2-(quinolin-2-ylformamido)butanoic acid

Structural Information

Molecular Formula
C15H16N2O3S
SMILES
CSCCC(C(=O)O)NC(=O)C1=NC2=CC=CC=C2C=C1
InChI
InChI=1S/C15H16N2O3S/c1-21-9-8-13(15(19)20)17-14(18)12-7-6-10-4-2-3-5-11(10)16-12/h2-7,13H,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKey
KOZNFOKLLSBCEU-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

304.08817 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09545 167.4
[M+Na]+ 327.07739 177.3
[M+NH4]+ 322.12199 173.8
[M+K]+ 343.05133 170.4
[M-H]- 303.08089 168.1
[M+Na-2H]- 325.06284 171.5
[M]+ 304.08762 169.2
[M]- 304.08872 169.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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