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

7
Patents

211.0667 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07398 145.7
[M+Na]+ 234.05592 153.7
[M-H]- 210.05942 147.1
[M+NH4]+ 229.10052 163.3
[M+K]+ 250.02986 150.8
[M+H-H2O]+ 194.06396 139.9
[M+HCOO]- 256.06490 160.0
[M+CH3COO]- 270.08055 182.9
[M+Na-2H]- 232.04137 148.6
[M]+ 211.06615 148.1
[M]- 211.06725 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