CID 3068314

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

Structural Information

Molecular Formula
C17H22Cl2N2OS
SMILES
CCCCCSCC(CN1C=CN=C1)(C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C17H22Cl2N2OS/c1-2-3-4-9-23-12-17(22,11-21-8-7-20-13-21)15-6-5-14(18)10-16(15)19/h5-8,10,13,22H,2-4,9,11-12H2,1H3
InChIKey
LJHATMJAEZKTCS-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-pentylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

372.08298 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09026 186.2
[M+Na]+ 395.07220 194.4
[M-H]- 371.07570 188.4
[M+NH4]+ 390.11680 199.2
[M+K]+ 411.04614 186.6
[M+H-H2O]+ 355.08024 179.1
[M+HCOO]- 417.08118 190.1
[M+CH3COO]- 431.09683 209.7
[M+Na-2H]- 393.05765 184.7
[M]+ 372.08243 192.9
[M]- 372.08353 192.9
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