CID 3003141

Luliconazole

Structural Information

Molecular Formula
C14H9Cl2N3S2
SMILES
C1[C@H](S/C(=C(\C#N)/N2C=CN=C2)/S1)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1
InChIKey
YTAOBBFIOAEMLL-REQDGWNSSA-N
Compound name
(2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

119
References

3087
Patents

352.9615 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.96878 188.2
[M+Na]+ 375.95072 201.7
[M-H]- 351.95422 194.8
[M+NH4]+ 370.99532 203.1
[M+K]+ 391.92466 193.2
[M+H-H2O]+ 335.95876 175.8
[M+HCOO]- 397.95970 187.7
[M+CH3COO]- 411.97535 197.1
[M+Na-2H]- 373.93617 181.9
[M]+ 352.96095 185.9
[M]- 352.96205 185.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe