CID 3076438

1h-imidazole, 4-methyl-5-(((3-phenylpropyl)thio)methyl)-, monohydrochloride

Structural Information

Molecular Formula
C14H18N2S
SMILES
CC1=C(N=CN1)CSCCCC2=CC=CC=C2
InChI
InChI=1S/C14H18N2S/c1-12-14(16-11-15-12)10-17-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,11H,5,8-10H2,1H3,(H,15,16)
InChIKey
KUNYDXDGBJPZHF-UHFFFAOYSA-N
Compound name
5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.11906 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.126336 155.8
[M+Na]+ 269.108278 163.9
[M-H]- 245.111784 158.6
[M+NH4]+ 264.152883 172.5
[M+K]+ 285.082218 158.2
[M+H-H2O]+ 229.116320 148.1
[M+HCOO]- 291.117261 172.1
[M+CH3COO]- 305.132911 167.3
[M+Na-2H]- 267.093726 156.9
[M]+ 246.11851142 157.7
[M]- 246.11960858 157.7
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.