CID 473940

Schembl6970704

Structural Information

Molecular Formula
C16H18Cl2N2O2S
SMILES
CC(C)C1=C(N(C(=N1)CO)CC(=O)C)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C16H18Cl2N2O2S/c1-9(2)15-16(20(7-10(3)22)14(8-21)19-15)23-13-5-11(17)4-12(18)6-13/h4-6,9,21H,7-8H2,1-3H3
InChIKey
ZHOLAGYTYGNVAL-UHFFFAOYSA-N
Compound name
1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

372.0466 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.05388 180.6
[M+Na]+ 395.03582 190.8
[M-H]- 371.03932 184.0
[M+NH4]+ 390.08042 194.1
[M+K]+ 411.00976 183.8
[M+H-H2O]+ 355.04386 174.7
[M+HCOO]- 417.04480 184.8
[M+CH3COO]- 431.06045 212.8
[M+Na-2H]- 393.02127 175.2
[M]+ 372.04605 188.4
[M]- 372.04715 188.4
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