CID 24705650

3-[(7-chloroquinolin-4-yl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C12H10ClNO2S
SMILES
C1=CC2=C(C=CN=C2C=C1Cl)SCCC(=O)O
InChI
InChI=1S/C12H10ClNO2S/c13-8-1-2-9-10(7-8)14-5-3-11(9)17-6-4-12(15)16/h1-3,5,7H,4,6H2,(H,15,16)
InChIKey
JZQDPPHKCPUBEI-UHFFFAOYSA-N
Compound name
3-(7-chloroquinolin-4-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.0121 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.01938 154.9
[M+Na]+ 290.00132 169.3
[M+NH4]+ 285.04592 163.8
[M+K]+ 305.97526 159.7
[M-H]- 266.00482 156.9
[M+Na-2H]- 287.98677 161.0
[M]+ 267.01155 158.4
[M]- 267.01265 158.4
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.