CID 52763

4'-(ethylthio)-2-(1-imidazolyl)acetophenone

Structural Information

Molecular Formula
C13H14N2OS
SMILES
CCSC1=CC=C(C=C1)C(=O)CN2C=CN=C2
InChI
InChI=1S/C13H14N2OS/c1-2-17-12-5-3-11(4-6-12)13(16)9-15-8-7-14-10-15/h3-8,10H,2,9H2,1H3
InChIKey
LCDOZUVVLVSCHH-UHFFFAOYSA-N
Compound name
1-(4-ethylsulfanylphenyl)-2-imidazol-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

246.08269 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.08997 155.5
[M+Na]+ 269.07191 168.3
[M+NH4]+ 264.11651 163.7
[M+K]+ 285.04585 160.9
[M-H]- 245.07541 158.4
[M+Na-2H]- 267.05736 162.7
[M]+ 246.08214 158.6
[M]- 246.08324 158.6
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