CID 91980151

Dtxsid80108316

Structural Information

Molecular Formula
C7H6F3NOS
SMILES
COC1=NC=CC(=C1S)C(F)(F)F
InChI
InChI=1S/C7H6F3NOS/c1-12-6-5(13)4(2-3-11-6)7(8,9)10/h2-3,13H,1H3
InChIKey
RFZHQNCUSNUZAL-UHFFFAOYSA-N
Compound name
2-methoxy-4-(trifluoromethyl)pyridine-3-thiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

209.01222 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.01950 135.8
[M+Na]+ 232.00144 146.6
[M-H]- 208.00494 135.2
[M+NH4]+ 227.04604 154.5
[M+K]+ 247.97538 143.7
[M+H-H2O]+ 192.00948 127.5
[M+HCOO]- 254.01042 150.0
[M+CH3COO]- 268.02607 184.0
[M+Na-2H]- 229.98689 139.2
[M]+ 209.01167 135.8
[M]- 209.01277 135.8
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