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 160.2
[M+Na]+ 303.05740 169.9
[M-H]- 279.06090 162.6
[M+NH4]+ 298.10200 175.6
[M+K]+ 319.03134 164.9
[M+H-H2O]+ 263.06544 152.0
[M+HCOO]- 325.06638 175.2
[M+CH3COO]- 339.08203 195.6
[M+Na-2H]- 301.04285 159.0
[M]+ 280.06763 163.0
[M]- 280.06873 163.0
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.