CID 3011765

1-[(2-benzylsulfanylphenyl)methyl]imidazole

Structural Information

Molecular Formula
C17H16N2S
SMILES
C1=CC=C(C=C1)CSC2=CC=CC=C2CN3C=CN=C3
InChI
InChI=1S/C17H16N2S/c1-2-6-15(7-3-1)13-20-17-9-5-4-8-16(17)12-19-11-10-18-14-19/h1-11,14H,12-13H2
InChIKey
BVOMKZOTJASXMN-UHFFFAOYSA-N
Compound name
1-[(2-benzylsulfanylphenyl)methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

280.10342 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.110696 163.4
[M+Na]+ 303.092638 172.2
[M-H]- 279.096144 170.8
[M+NH4]+ 298.137243 179.0
[M+K]+ 319.066578 165.9
[M+H-H2O]+ 263.100680 154.4
[M+HCOO]- 325.101621 181.7
[M+CH3COO]- 339.117271 175.3
[M+Na-2H]- 301.078086 165.7
[M]+ 280.10287142 165.6
[M]- 280.10396858 165.6
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

patents stripe