CID 73415776

Boron citrate

Structural Information

Molecular Formula
C6H5BO7
SMILES
B12OC(=O)CC(CC(=O)O1)(C(=O)O2)O
InChI
InChI=1S/C6H5BO7/c8-3-1-6(11)2-4(9)13-7(12-3)14-5(6)10/h11H,1-2H2
InChIKey
ZZNXTYCNZKDUFC-UHFFFAOYSA-N
Compound name
5-hydroxy-2,8,9-trioxa-1-borabicyclo[3.3.2]decane-3,7,10-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

284
Patents

200.01283 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.02011 131.9
[M+Na]+ 223.00205 140.0
[M-H]- 199.00555 137.7
[M+NH4]+ 218.04665 147.4
[M+K]+ 238.97599 144.6
[M+H-H2O]+ 183.01009 130.6
[M+HCOO]- 245.01103 145.3
[M+CH3COO]- 259.02668 192.4
[M+Na-2H]- 220.98750 141.6
[M]+ 200.01228 130.8
[M]- 200.01338 130.8
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