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]+ 261.141976 160.2
[M+Na]+ 283.123918 167.7
[M-H]- 259.127424 162.7
[M+NH4]+ 278.168523 176.3
[M+K]+ 299.097858 161.9
[M+H-H2O]+ 243.131960 152.2
[M+HCOO]- 305.132901 176.1
[M+CH3COO]- 319.148551 192.5
[M+Na-2H]- 281.109366 160.7
[M]+ 260.13415142 162.4
[M]- 260.13524858 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.