CID 135572361

Methyl 4-hydroxy-2-sulfanylquinoline-3-carboxylate

Structural Information

Molecular Formula
C11H9NO3S
SMILES
COC(=O)C1=C(C2=CC=CC=C2NC1=S)O
InChI
InChI=1S/C11H9NO3S/c1-15-11(14)8-9(13)6-4-2-3-5-7(6)12-10(8)16/h2-5H,1H3,(H2,12,13,16)
InChIKey
AAJUDRCQRXQXDQ-UHFFFAOYSA-N
Compound name
methyl 4-hydroxy-2-sulfanylidene-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

235.03032 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.037596 146.6
[M+Na]+ 258.019538 156.6
[M-H]- 234.023044 147.9
[M+NH4]+ 253.064143 163.7
[M+K]+ 273.993478 151.6
[M+H-H2O]+ 218.027580 140.9
[M+HCOO]- 280.028521 160.9
[M+CH3COO]- 294.044171 184.5
[M+Na-2H]- 256.004986 150.2
[M]+ 235.02977142 148.6
[M]- 235.03086858 148.6
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

No patent data available for this compound.