CID 3068270

2-(2,4-dichlorophenyl)-1-(imidazol-1-yl)-3-(4-methoxyphenylthio)-2-propanol

Structural Information

Molecular Formula
C19H18Cl2N2O2S
SMILES
COC1=CC=C(C=C1)SCC(CN2C=CN=C2)(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C19H18Cl2N2O2S/c1-25-15-3-5-16(6-4-15)26-12-19(24,11-23-9-8-22-13-23)17-7-2-14(20)10-18(17)21/h2-10,13,24H,11-12H2,1H3
InChIKey
BKTMNCHXZBLYMS-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-(4-methoxyphenyl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.0466 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.05388 192.6
[M+Na]+ 431.03582 202.0
[M-H]- 407.03932 198.5
[M+NH4]+ 426.08042 203.9
[M+K]+ 447.00976 194.2
[M+H-H2O]+ 391.04386 184.6
[M+HCOO]- 453.04480 197.6
[M+CH3COO]- 467.06045 201.9
[M+Na-2H]- 429.02127 192.1
[M]+ 408.04605 199.6
[M]- 408.04715 199.6
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