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]+ 237.085626 149.2
[M+Na]+ 259.067568 159.0
[M-H]- 235.071074 151.3
[M+NH4]+ 254.112173 166.5
[M+K]+ 275.041508 153.3
[M+H-H2O]+ 219.075610 141.0
[M+HCOO]- 281.076551 165.0
[M+CH3COO]- 295.092201 161.2
[M+Na-2H]- 257.053016 150.0
[M]+ 236.07780142 149.7
[M]- 236.07889858 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.