CID 4962531

2-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C11H10N2O3S
SMILES
CC1=CC(=NO1)CSC2=C(C=CC=N2)C(=O)O
InChI
InChI=1S/C11H10N2O3S/c1-7-5-8(13-16-7)6-17-10-9(11(14)15)3-2-4-12-10/h2-5H,6H2,1H3,(H,14,15)
InChIKey
BKCSWMINXLOCCL-UHFFFAOYSA-N
Compound name
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.04121 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.048486 152.7
[M+Na]+ 273.030428 162.4
[M-H]- 249.033934 157.2
[M+NH4]+ 268.075033 167.8
[M+K]+ 289.004368 159.9
[M+H-H2O]+ 233.038470 145.7
[M+HCOO]- 295.039411 168.9
[M+CH3COO]- 309.055061 187.9
[M+Na-2H]- 271.015876 154.3
[M]+ 250.04066142 157.3
[M]- 250.04175858 157.3
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.