CID 60745

Zoniclezole

Structural Information

Molecular Formula

C₁₂H₁₀ClN₃O

SMILES

CC(C1=NOC2=C1C=C(C=C2)Cl)N3C=CN=C3

InChI

InChI=1S/C12H10ClN3O/c1-8(16-5-4-14-7-16)12-10-6-9(13)2-3-11(10)17-15-12/h2-8H,1H3

InChIKey

QMKRARTVXMQOBW-UHFFFAOYSA-N

Compound name

5-chloro-3-(1-imidazol-1-ylethyl)-1,2-benzoxazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 224
Patents: 247.05124 Da
Monoisotopic Mass: 2.5
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]+	248.058516	152.2
[M+Na]+	270.040458	164.2
[M-H]-	246.043964	157.5
[M+NH4]+	265.085063	169.7
[M+K]+	286.014398	160.4
[M+H-H2O]+	230.048500	144.1
[M+HCOO]-	292.049441	169.5
[M+CH3COO]-	306.065091	165.7
[M+Na-2H]-	268.025906	156.6
[M]+	247.05069142	158.0
[M]-	247.05178858	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe