CID 91715

Flurazole

Structural Information

Molecular Formula

C₁₂H₇ClF₃NO₂S

SMILES

C1=CC=C(C=C1)COC(=O)C2=C(N=C(S2)Cl)C(F)(F)F

InChI

InChI=1S/C12H7ClF3NO2S/c13-11-17-9(12(14,15)16)8(20-11)10(18)19-6-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

MKQSWTQPLLCSOB-UHFFFAOYSA-N

Compound name

benzyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 18252
Patents: 320.98383 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	321.99111	162.9
[M+Na]+	343.97305	173.7
[M-H]-	319.97655	165.4
[M+NH4]+	339.01765	179.4
[M+K]+	359.94699	168.1
[M+H-H2O]+	303.98109	154.4
[M+HCOO]-	365.98203	172.8
[M+CH3COO]-	379.99768	199.4
[M+Na-2H]-	341.95850	162.8
[M]+	320.98328	165.5
[M]-	320.98438	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe