CID 54595445

1-{[1-(2-fluorophenyl)-1h-pyrazol-4-yl]sulfanyl}-n,n-dimethylformamide

Structural Information

Molecular Formula
C12H12FN3OS
SMILES
CN(C)C(=O)SC1=CN(N=C1)C2=CC=CC=C2F
InChI
InChI=1S/C12H12FN3OS/c1-15(2)12(17)18-9-7-14-16(8-9)11-6-4-3-5-10(11)13/h3-8H,1-2H3
InChIKey
HBCJGVGDHFKURT-UHFFFAOYSA-N
Compound name
S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0685 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.07578 156.9
[M+Na]+ 288.05772 166.2
[M-H]- 264.06122 162.1
[M+NH4]+ 283.10232 173.9
[M+K]+ 304.03166 163.1
[M+H-H2O]+ 248.06576 147.9
[M+HCOO]- 310.06670 175.0
[M+CH3COO]- 324.08235 198.9
[M+Na-2H]- 286.04317 157.1
[M]+ 265.06795 159.8
[M]- 265.06905 159.8
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

No patent data available for this compound.