CID 3009584

Schembl4624917

Structural Information

Molecular Formula
C14H13B2NO8
SMILES
B(C1=CC(=CC=C1)COC(=O)C2=CC(=CC(=C2)B(O)O)[N+](=O)[O-])(O)O
InChI
InChI=1S/C14H13B2NO8/c18-14(25-8-9-2-1-3-11(4-9)15(19)20)10-5-12(16(21)22)7-13(6-10)17(23)24/h1-7,19-22H,8H2
InChIKey
MVAKMWCFLBGPRM-UHFFFAOYSA-N
Compound name
[3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

36
Patents

345.08273 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.09001 169.3
[M+Na]+ 368.07195 172.6
[M-H]- 344.07545 170.8
[M+NH4]+ 363.11655 178.1
[M+K]+ 384.04589 166.8
[M+H-H2O]+ 328.07999 166.2
[M+HCOO]- 390.08093 186.4
[M+CH3COO]- 404.09658 195.6
[M+Na-2H]- 366.05740 171.5
[M]+ 345.08218 167.3
[M]- 345.08328 167.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe