CID 514431

Schembl6158451

Structural Information

Molecular Formula
C21H22Cl2N2OS
SMILES
CC(C)N1C(=C(N(C1=O)C)CCC2=CC=CC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H22Cl2N2OS/c1-14(2)25-20(27-18-12-16(22)11-17(23)13-18)19(24(3)21(25)26)10-9-15-7-5-4-6-8-15/h4-8,11-14H,9-10H2,1-3H3
InChIKey
MBRYMALLJUREFI-UHFFFAOYSA-N
Compound name
4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(2-phenylethyl)-3-propan-2-ylimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

420.08298 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09026 196.9
[M+Na]+ 443.07220 208.2
[M-H]- 419.07570 204.5
[M+NH4]+ 438.11680 209.1
[M+K]+ 459.04614 199.5
[M+H-H2O]+ 403.08024 188.8
[M+HCOO]- 465.08118 203.0
[M+CH3COO]- 479.09683 206.8
[M+Na-2H]- 441.05765 191.5
[M]+ 420.08243 205.5
[M]- 420.08353 205.5
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