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)pyridin-3-yl]sulfanylacetic 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]+ 238.01442 143.4
[M+Na]+ 259.99636 152.2
[M-H]- 235.99986 140.7
[M+NH4]+ 255.04096 159.6
[M+K]+ 275.97030 148.4
[M+H-H2O]+ 220.00440 134.8
[M+HCOO]- 282.00534 155.1
[M+CH3COO]- 296.02099 185.1
[M+Na-2H]- 257.98181 145.6
[M]+ 237.00659 141.6
[M]- 237.00769 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