CID 3078600

1,2-benzisoxazole, 6-chloro-3-(1h-imidazol-1-ylmethyl)-, monohydrochloride

Structural Information

Molecular Formula
C11H8ClN3O
SMILES
C1=CC2=C(C=C1Cl)ON=C2CN3C=CN=C3
InChI
InChI=1S/C11H8ClN3O/c12-8-1-2-9-10(14-16-11(9)5-8)6-15-4-3-13-7-15/h1-5,7H,6H2
InChIKey
NKHKMJVORDMEKB-UHFFFAOYSA-N
Compound name
6-chloro-3-(imidazol-1-ylmethyl)-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

5
Patents

233.03558 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.04286 147.2
[M+Na]+ 256.02480 160.0
[M-H]- 232.02830 152.4
[M+NH4]+ 251.06940 165.3
[M+K]+ 271.99874 155.9
[M+H-H2O]+ 216.03284 139.1
[M+HCOO]- 278.03378 165.8
[M+CH3COO]- 292.04943 161.2
[M+Na-2H]- 254.01025 153.2
[M]+ 233.03503 153.2
[M]- 233.03613 153.2
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

patents stripe