CID 224672

2-[(7-chloro-4-quinolyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C11H8ClNO2S
SMILES
C1=CC2=C(C=CN=C2C=C1Cl)SCC(=O)O
InChI
InChI=1S/C11H8ClNO2S/c12-7-1-2-8-9(5-7)13-4-3-10(8)16-6-11(14)15/h1-5H,6H2,(H,14,15)
InChIKey
YFWVKWISZZSPFR-UHFFFAOYSA-N
Compound name
2-(7-chloroquinolin-4-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

252.99643 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.00371 148.1
[M+Na]+ 275.98565 158.2
[M-H]- 251.98915 150.5
[M+NH4]+ 271.03025 165.9
[M+K]+ 291.95959 152.6
[M+H-H2O]+ 235.99369 142.9
[M+HCOO]- 297.99463 159.0
[M+CH3COO]- 312.01028 188.7
[M+Na-2H]- 273.97110 152.4
[M]+ 252.99588 152.8
[M]- 252.99698 152.8
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

No patent data available for this compound.