CID 16787117

2-(cyclopentylsulfanyl)pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C11H13NO2S
SMILES
C1CCC(C1)SC2=C(C=CC=N2)C(=O)O
InChI
InChI=1S/C11H13NO2S/c13-11(14)9-6-3-7-12-10(9)15-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,13,14)
InChIKey
BGJPFAXRLQDXEI-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

223.0667 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.073976 148.9
[M+Na]+ 246.055918 155.6
[M-H]- 222.059424 152.9
[M+NH4]+ 241.100523 167.3
[M+K]+ 262.029858 152.2
[M+H-H2O]+ 206.063960 142.4
[M+HCOO]- 268.064901 164.0
[M+CH3COO]- 282.080551 182.6
[M+Na-2H]- 244.041366 148.6
[M]+ 223.06615142 147.9
[M]- 223.06724858 147.9
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

patents stripe