CID 167737585

3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole

Structural Information

Molecular Formula
C13H15BClNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)ON=C3Cl
InChI
InChI=1S/C13H15BClNO3/c1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)11(15)16-17-10/h5-7H,1-4H3
InChIKey
CMKVWDZEAQUKNS-UHFFFAOYSA-N
Compound name
3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.08334 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09062 155.6
[M+Na]+ 302.07256 169.0
[M-H]- 278.07606 165.3
[M+NH4]+ 297.11716 176.6
[M+K]+ 318.04650 168.0
[M+H-H2O]+ 262.08060 151.9
[M+HCOO]- 324.08154 171.8
[M+CH3COO]- 338.09719 170.6
[M+Na-2H]- 300.05801 161.7
[M]+ 279.08279 164.5
[M]- 279.08389 164.5
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.