CID 3011766

Schembl11703521

Structural Information

Molecular Formula
C17H15ClN2S
SMILES
C1=CC=C(C(=C1)CN2C=CN=C2)SCC3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H15ClN2S/c18-16-6-3-4-14(10-16)12-21-17-7-2-1-5-15(17)11-20-9-8-19-13-20/h1-10,13H,11-12H2
InChIKey
ZVPPSAZJERYZKQ-UHFFFAOYSA-N
Compound name
1-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

314.06445 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07173 170.6
[M+Na]+ 337.05367 180.8
[M-H]- 313.05717 178.1
[M+NH4]+ 332.09827 185.9
[M+K]+ 353.02761 173.1
[M+H-H2O]+ 297.06171 162.0
[M+HCOO]- 359.06265 184.1
[M+CH3COO]- 373.07830 182.2
[M+Na-2H]- 335.03912 171.6
[M]+ 314.06390 175.1
[M]- 314.06500 175.1
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