CID 28412646

2-(tert-butylsulfanyl)pyridine-4-carboxylic acid

Structural Information

Molecular Formula
C10H13NO2S
SMILES
CC(C)(C)SC1=NC=CC(=C1)C(=O)O
InChI
InChI=1S/C10H13NO2S/c1-10(2,3)14-8-6-7(9(12)13)4-5-11-8/h4-6H,1-3H3,(H,12,13)
InChIKey
ZFEKRVIJJMIJBO-UHFFFAOYSA-N
Compound name
2-tert-butylsulfanylpyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

211.0667 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.073976 145.7
[M+Na]+ 234.055918 153.7
[M-H]- 210.059424 147.1
[M+NH4]+ 229.100523 163.3
[M+K]+ 250.029858 150.8
[M+H-H2O]+ 194.063960 139.9
[M+HCOO]- 256.064901 160.0
[M+CH3COO]- 270.080551 182.9
[M+Na-2H]- 232.041366 148.6
[M]+ 211.06615142 148.1
[M]- 211.06724858 148.1
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