CID 2777774

{[4-(trifluoromethyl)pyridin-3-yl]thio}acetic acid

Structural Information

Molecular Formula
C8H6F3NO2S
SMILES
C1=CN=CC(=C1C(F)(F)F)SCC(=O)O
InChI
InChI=1S/C8H6F3NO2S/c9-8(10,11)5-1-2-12-3-6(5)15-4-7(13)14/h1-3H,4H2,(H,13,14)
InChIKey
XPBACFWQIBVREX-UHFFFAOYSA-N
Compound name
2-[[4-(trifluoromethyl)-3-pyridinyl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

237.00714 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.014416 143.4
[M+Na]+ 259.996358 152.2
[M-H]- 235.999864 140.7
[M+NH4]+ 255.040963 159.6
[M+K]+ 275.970298 148.4
[M+H-H2O]+ 220.004400 134.8
[M+HCOO]- 282.005341 155.1
[M+CH3COO]- 296.020991 185.1
[M+Na-2H]- 257.981806 145.6
[M]+ 237.00659142 141.6
[M]- 237.00768858 141.6
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