CID 2737795

3-amino-5-carboxybenzeneboronic acid

Structural Information

Molecular Formula
C7H8BNO4
SMILES
B(C1=CC(=CC(=C1)N)C(=O)O)(O)O
InChI
InChI=1S/C7H8BNO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,9H2,(H,10,11)
InChIKey
VVQAAMZMJNXCOP-UHFFFAOYSA-N
Compound name
3-amino-5-boronobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

181.05464 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.06192 134.6
[M+Na]+ 204.04386 141.7
[M-H]- 180.04736 134.4
[M+NH4]+ 199.08846 152.0
[M+K]+ 220.01780 139.7
[M+H-H2O]+ 164.05190 129.3
[M+HCOO]- 226.05284 154.5
[M+CH3COO]- 240.06849 176.3
[M+Na-2H]- 202.02931 137.3
[M]+ 181.05409 131.2
[M]- 181.05519 131.2
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

patents stripe