CID 52764

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

Structural Information

Molecular Formula
C14H16N2OS
SMILES
CCCSC1=CC=C(C=C1)C(=O)CN2C=CN=C2
InChI
InChI=1S/C14H16N2OS/c1-2-9-18-13-5-3-12(4-6-13)14(17)10-16-8-7-15-11-16/h3-8,11H,2,9-10H2,1H3
InChIKey
BZMZMIMVNYUOIC-UHFFFAOYSA-N
Compound name
2-imidazol-1-yl-1-(4-propylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

260.09833 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10561 159.4
[M+Na]+ 283.08755 167.6
[M-H]- 259.09105 163.7
[M+NH4]+ 278.13215 175.9
[M+K]+ 299.06149 163.3
[M+H-H2O]+ 243.09559 151.3
[M+HCOO]- 305.09653 176.4
[M+CH3COO]- 319.11218 194.1
[M+Na-2H]- 281.07300 159.7
[M]+ 260.09778 163.2
[M]- 260.09888 163.2
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