CID 82574

(4-pyridylthio)acetic acid

Structural Information

Molecular Formula
C7H7NO2S
SMILES
C1=CN=CC=C1SCC(=O)O
InChI
InChI=1S/C7H7NO2S/c9-7(10)5-11-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)
InChIKey
PGUPJAPHYIEKLT-UHFFFAOYSA-N
Compound name
2-pyridin-4-ylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

598
Patents

169.01974 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 131.9
[M+Na]+ 192.00896 139.9
[M-H]- 168.01246 133.1
[M+NH4]+ 187.05356 150.7
[M+K]+ 207.98290 137.2
[M+H-H2O]+ 152.01700 125.8
[M+HCOO]- 214.01794 148.7
[M+CH3COO]- 228.03359 173.1
[M+Na-2H]- 189.99441 136.1
[M]+ 169.01919 133.3
[M]- 169.02029 133.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe