CID 3074659

160518-45-6

Structural Information

Molecular Formula
C13H15ClN2O2S
SMILES
CN1CCN=C1SCC(=O)C2=CC(=C(C=C2)OC)Cl
InChI
InChI=1S/C13H15ClN2O2S/c1-16-6-5-15-13(16)19-8-11(17)9-3-4-12(18-2)10(14)7-9/h3-4,7H,5-6,8H2,1-2H3
InChIKey
ZTANWEJAFKPOCC-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-methoxyphenyl)-2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0543 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.06158 165.5
[M+Na]+ 321.04352 175.2
[M-H]- 297.04702 170.2
[M+NH4]+ 316.08812 181.8
[M+K]+ 337.01746 170.3
[M+H-H2O]+ 281.05156 158.5
[M+HCOO]- 343.05250 176.9
[M+CH3COO]- 357.06815 198.8
[M+Na-2H]- 319.02897 163.7
[M]+ 298.05375 171.4
[M]- 298.05485 171.4
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.