CID 3076440

1h-imidazole, 4-methyl-5-(((4-phenylbutyl)thio)methyl)-, monohydrochloride

Structural Information

Molecular Formula
C15H20N2S
SMILES
CC1=C(N=CN1)CSCCCCC2=CC=CC=C2
InChI
InChI=1S/C15H20N2S/c1-13-15(17-12-16-13)11-18-10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,16,17)
InChIKey
LAVIEHTZCSYRKA-UHFFFAOYSA-N
Compound name
5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1347 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.14198 160.2
[M+Na]+ 283.12392 167.7
[M-H]- 259.12742 162.7
[M+NH4]+ 278.16852 176.3
[M+K]+ 299.09786 161.9
[M+H-H2O]+ 243.13196 152.2
[M+HCOO]- 305.13290 176.1
[M+CH3COO]- 319.14855 192.5
[M+Na-2H]- 281.10937 160.7
[M]+ 260.13415 162.4
[M]- 260.13525 162.4
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.