CID 71310644

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

Structural Information

Molecular Formula
C11H11BINO4
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=C(C=C2)I
InChI
InChI=1S/C11H11BINO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKey
KIKNJEGAWBNFLW-UHFFFAOYSA-N
Compound name
2-(4-iodophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.9826 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.98988 158.3
[M+Na]+ 381.97182 160.6
[M-H]- 357.97532 158.4
[M+NH4]+ 377.01642 162.4
[M+K]+ 397.94576 163.8
[M+H-H2O]+ 341.97986 152.4
[M+HCOO]- 403.98080 164.2
[M+CH3COO]- 417.99645 230.0
[M+Na-2H]- 379.95727 153.2
[M]+ 358.98205 157.2
[M]- 358.98315 157.2
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

No patent data available for this compound.