CID 55307

2-amino-4-boronobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
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

literature stripe

Patent stripe

patents stripe