CID 2774706

338422-62-1

Structural Information

Molecular Formula
C13H13FN2O2S
SMILES
CN1C(=CN=C1SCC(=O)C2=CC=C(C=C2)F)CO
InChI
InChI=1S/C13H13FN2O2S/c1-16-11(7-17)6-15-13(16)19-8-12(18)9-2-4-10(14)5-3-9/h2-6,17H,7-8H2,1H3
InChIKey
VSICQGZXNDJKFQ-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

280.06818 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07546 163.5
[M+Na]+ 303.05740 174.8
[M+NH4]+ 298.10200 169.8
[M+K]+ 319.03134 168.7
[M-H]- 279.06090 163.8
[M+Na-2H]- 301.04285 168.1
[M]+ 280.06763 165.4
[M]- 280.06873 165.4
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

No patent data available for this compound.