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]+ 268.05425 158.0
[M+Na]+ 290.03619 163.9
[M-H]- 266.03969 161.3
[M+NH4]+ 285.08079 164.2
[M+K]+ 306.01013 164.1
[M+H-H2O]+ 250.04423 153.9
[M+HCOO]- 312.04517 164.2
[M+CH3COO]- 326.06082 227.0
[M+Na-2H]- 288.02164 157.8
[M]+ 267.04642 158.9
[M]- 267.04752 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.