CID 3002820

Lanoconazole

Structural Information

Molecular Formula
C14H10ClN3S2
SMILES
C1C(S/C(=C(\C#N)/N2C=CN=C2)/S1)C3=CC=CC=C3Cl
InChI
InChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+
InChIKey
ZRTQSJFIDWNVJW-WYMLVPIESA-N
Compound name
(2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

52
References

3271
Patents

319.00046 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.00774 181.1
[M+Na]+ 341.98968 193.9
[M-H]- 317.99318 187.9
[M+NH4]+ 337.03428 196.7
[M+K]+ 357.96362 186.1
[M+H-H2O]+ 301.99772 168.0
[M+HCOO]- 363.99866 185.2
[M+CH3COO]- 378.01431 190.5
[M+Na-2H]- 339.97513 176.0
[M]+ 318.99991 177.7
[M]- 319.00101 177.7
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