CID 3007440

Chembl27366

Structural Information

Molecular Formula
C18H15ClN2S
SMILES
C=C(C1=CC=CC=C1SCC2=CC=C(C=C2)Cl)N3C=CN=C3
InChI
InChI=1S/C18H15ClN2S/c1-14(21-11-10-20-13-21)17-4-2-3-5-18(17)22-12-15-6-8-16(19)9-7-15/h2-11,13H,1,12H2
InChIKey
QPKUELVLEQOFBK-UHFFFAOYSA-N
Compound name
1-[1-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]ethenyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.06445 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07173 174.7
[M+Na]+ 349.05367 184.3
[M-H]- 325.05717 182.1
[M+NH4]+ 344.09827 189.2
[M+K]+ 365.02761 176.3
[M+H-H2O]+ 309.06171 166.0
[M+HCOO]- 371.06265 187.0
[M+CH3COO]- 385.07830 185.7
[M+Na-2H]- 347.03912 174.1
[M]+ 326.06390 178.3
[M]- 326.06500 178.3
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.