CID 5482

Tioconazole

Structural Information

Molecular Formula
C16H13Cl3N2OS
SMILES
C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl
InChI
InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
InChIKey
QXHHHPZILQDDPS-UHFFFAOYSA-N
Compound name
1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

174
References

19006
Patents

385.9814 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.988676 185.1
[M+Na]+ 408.970618 196.6
[M-H]- 384.974124 192.0
[M+NH4]+ 404.015223 199.9
[M+K]+ 424.944558 189.6
[M+H-H2O]+ 368.978660 177.8
[M+HCOO]- 430.979601 189.5
[M+CH3COO]- 444.995251 195.6
[M+Na-2H]- 406.956066 181.1
[M]+ 385.98085142 193.6
[M]- 385.98194858 193.6
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