CID 826473

4-((((4-fluorophenyl)methyl)thio)methyl)-5-methyl-1h-imidazole monohydrochloride

Structural Information

Molecular Formula
C12H13FN2S
SMILES
CC1=C(N=CN1)CSCC2=CC=C(C=C2)F
InChI
InChI=1S/C12H13FN2S/c1-9-12(15-8-14-9)7-16-6-10-2-4-11(13)5-3-10/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKey
YSZLYVUEVSXOQA-UHFFFAOYSA-N
Compound name
4-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

236.07835 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08563 149.2
[M+Na]+ 259.06757 159.0
[M-H]- 235.07107 151.3
[M+NH4]+ 254.11217 166.5
[M+K]+ 275.04151 153.3
[M+H-H2O]+ 219.07561 141.0
[M+HCOO]- 281.07655 165.0
[M+CH3COO]- 295.09220 161.2
[M+Na-2H]- 257.05302 150.0
[M]+ 236.07780 149.7
[M]- 236.07890 149.7
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.