CID 514436

4-but-1-en-3-ynyl-5-(3,5-dichlorophenyl)sulfanyl-1-isopropyl-3-methyl-imidazol-2-one

Structural Information

Molecular Formula
C17H16Cl2N2OS
SMILES
CC(C)N1C(=C(N(C1=O)C)C=CC#C)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C17H16Cl2N2OS/c1-5-6-7-15-16(21(11(2)3)17(22)20(15)4)23-14-9-12(18)8-13(19)10-14/h1,6-11H,2-4H3
InChIKey
LDERFDVQNWHFKU-UHFFFAOYSA-N
Compound name
5-but-1-en-3-ynyl-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-ylimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.03604 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.04332 183.1
[M+Na]+ 389.02526 197.3
[M-H]- 365.02876 186.1
[M+NH4]+ 384.06986 196.1
[M+K]+ 404.99920 188.2
[M+H-H2O]+ 349.03330 170.9
[M+HCOO]- 411.03424 185.0
[M+CH3COO]- 425.04989 218.2
[M+Na-2H]- 387.01071 177.1
[M]+ 366.03549 184.7
[M]- 366.03659 184.7
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

No patent data available for this compound.