CID 3057023

Propiophenone, 2-(1-imidazolyl)-2-methyl-4'-(phenylthio)-

Structural Information

Molecular Formula
C19H18N2OS
SMILES
CC(C)(C(=O)C1=CC=C(C=C1)SC2=CC=CC=C2)N3C=CN=C3
InChI
InChI=1S/C19H18N2OS/c1-19(2,21-13-12-20-14-21)18(22)15-8-10-17(11-9-15)23-16-6-4-3-5-7-16/h3-14H,1-2H3
InChIKey
VZELIQPIPAEYGS-UHFFFAOYSA-N
Compound name
2-imidazol-1-yl-2-methyl-1-(4-phenylsulfanylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

322.11398 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12126 177.0
[M+Na]+ 345.10320 184.8
[M-H]- 321.10670 184.5
[M+NH4]+ 340.14780 190.6
[M+K]+ 361.07714 179.2
[M+H-H2O]+ 305.11124 168.2
[M+HCOO]- 367.11218 192.4
[M+CH3COO]- 381.12783 187.8
[M+Na-2H]- 343.08865 178.2
[M]+ 322.11343 179.5
[M]- 322.11453 179.5
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