CID 206009

74461-53-3

Structural Information

Molecular Formula
C12H14N2S
SMILES
CC1=C(N=CN1)CSCC2=CC=CC=C2
InChI
InChI=1S/C12H14N2S/c1-10-12(14-9-13-10)8-15-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,13,14)
InChIKey
BHVJVSJBJQPCAQ-UHFFFAOYSA-N
Compound name
4-(benzylsulfanylmethyl)-5-methyl-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.08777 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.095046 147.1
[M+Na]+ 241.076988 156.1
[M-H]- 217.080494 150.3
[M+NH4]+ 236.121593 165.0
[M+K]+ 257.050928 151.0
[M+H-H2O]+ 201.085030 139.8
[M+HCOO]- 263.085971 164.1
[M+CH3COO]- 277.101621 159.5
[M+Na-2H]- 239.062436 149.2
[M]+ 218.08722142 148.4
[M]- 218.08831858 148.4
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.