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

1
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

literature stripe

Patent stripe

patents stripe