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]+ 251.04849 152.7
[M+Na]+ 273.03043 162.4
[M-H]- 249.03393 157.2
[M+NH4]+ 268.07503 167.8
[M+K]+ 289.00437 159.9
[M+H-H2O]+ 233.03847 145.7
[M+HCOO]- 295.03941 168.9
[M+CH3COO]- 309.05506 187.9
[M+Na-2H]- 271.01588 154.3
[M]+ 250.04066 157.3
[M]- 250.04176 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.