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]+ 281.11070 163.4
[M+Na]+ 303.09264 172.2
[M-H]- 279.09614 170.8
[M+NH4]+ 298.13724 179.0
[M+K]+ 319.06658 165.9
[M+H-H2O]+ 263.10068 154.4
[M+HCOO]- 325.10162 181.7
[M+CH3COO]- 339.11727 175.3
[M+Na-2H]- 301.07809 165.7
[M]+ 280.10287 165.6
[M]- 280.10397 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