CID 473997

5-(3,5-dichlorophenylthio)-4-isopropyl-1-methyl-2-p-toluenesulfonylaminomethyl-1h-imidazole

Structural Information

Molecular Formula
C21H23Cl2N3O2S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCC2=NC(=C(N2C)SC3=CC(=CC(=C3)Cl)Cl)C(C)C
InChI
InChI=1S/C21H23Cl2N3O2S2/c1-13(2)20-21(29-17-10-15(22)9-16(23)11-17)26(4)19(25-20)12-24-30(27,28)18-7-5-14(3)6-8-18/h5-11,13,24H,12H2,1-4H3
InChIKey
XTBXEVQKBLQZHO-UHFFFAOYSA-N
Compound name
N-[[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

483.06088 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.06816 209.6
[M+Na]+ 506.05010 219.7
[M-H]- 482.05360 217.3
[M+NH4]+ 501.09470 219.2
[M+K]+ 522.02404 211.0
[M+H-H2O]+ 466.05814 202.8
[M+HCOO]- 528.05908 210.5
[M+CH3COO]- 542.07473 234.1
[M+Na-2H]- 504.03555 205.5
[M]+ 483.06033 218.4
[M]- 483.06143 218.4
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