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
1
Annotation Hits

1
References

220
Patents

247.05124 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.05852 152.2
[M+Na]+ 270.04046 164.2
[M-H]- 246.04396 157.5
[M+NH4]+ 265.08506 169.7
[M+K]+ 286.01440 160.4
[M+H-H2O]+ 230.04850 144.1
[M+HCOO]- 292.04944 169.5
[M+CH3COO]- 306.06509 165.7
[M+Na-2H]- 268.02591 156.6
[M]+ 247.05069 158.0
[M]- 247.05179 158.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.