CID 2763899

338422-49-4

Structural Information

Molecular Formula
C13H13ClN2O2S
SMILES
CN1C(=CN=C1SCC(=O)C2=CC=C(C=C2)Cl)CO
InChI
InChI=1S/C13H13ClN2O2S/c1-16-11(7-17)6-15-13(16)19-8-12(18)9-2-4-10(14)5-3-9/h2-6,17H,7-8H2,1H3
InChIKey
LEOJWIQSSCPWPS-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

296.03864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.04592 163.8
[M+Na]+ 319.02786 174.0
[M-H]- 295.03136 167.5
[M+NH4]+ 314.07246 179.5
[M+K]+ 335.00180 168.0
[M+H-H2O]+ 279.03590 157.2
[M+HCOO]- 341.03684 175.2
[M+CH3COO]- 355.05249 196.6
[M+Na-2H]- 317.01331 162.7
[M]+ 296.03809 169.4
[M]- 296.03919 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.