CID 52767

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

Structural Information

Molecular Formula
C16H20N2OS
SMILES
CC(C)CCSC1=CC=C(C=C1)C(=O)CN2C=CN=C2
InChI
InChI=1S/C16H20N2OS/c1-13(2)7-10-20-15-5-3-14(4-6-15)16(19)11-18-9-8-17-12-18/h3-6,8-9,12-13H,7,10-11H2,1-2H3
InChIKey
VNUKVDIMHZFZRB-UHFFFAOYSA-N
Compound name
2-imidazol-1-yl-1-[4-(3-methylbutylsulfanyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

288.12964 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.13692 168.4
[M+Na]+ 311.11886 175.4
[M-H]- 287.12236 172.5
[M+NH4]+ 306.16346 183.7
[M+K]+ 327.09280 171.1
[M+H-H2O]+ 271.12690 160.1
[M+HCOO]- 333.12784 183.8
[M+CH3COO]- 347.14349 200.8
[M+Na-2H]- 309.10431 166.8
[M]+ 288.12909 172.3
[M]- 288.13019 172.3
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

patents stripe