CID 75176039

2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Structural Information

Molecular Formula
C11H11BClNO4
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C11H11BClNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3
InChIKey
MFTTTXKHIMZGGS-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.04697 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.054246 158.0
[M+Na]+ 290.036188 163.9
[M-H]- 266.039694 161.3
[M+NH4]+ 285.080793 164.2
[M+K]+ 306.010128 164.1
[M+H-H2O]+ 250.044230 153.9
[M+HCOO]- 312.045171 164.2
[M+CH3COO]- 326.060821 227.0
[M+Na-2H]- 288.021636 157.8
[M]+ 267.04642142 158.9
[M]- 267.04751858 158.9
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.