CID 2737799

3-amino-5-(methoxycarbonyl)benzeneboronic acid hydrochloride

Structural Information

Molecular Formula
C8H10BNO4
SMILES
B(C1=CC(=CC(=C1)N)C(=O)OC)(O)O
InChI
InChI=1S/C8H10BNO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,10H2,1H3
InChIKey
KIMYGVGIHRLQGZ-UHFFFAOYSA-N
Compound name
(3-amino-5-methoxycarbonylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

195.07028 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.07756 138.8
[M+Na]+ 218.05950 146.0
[M-H]- 194.06300 139.9
[M+NH4]+ 213.10410 156.4
[M+K]+ 234.03344 144.7
[M+H-H2O]+ 178.06754 133.2
[M+HCOO]- 240.06848 159.9
[M+CH3COO]- 254.08413 180.9
[M+Na-2H]- 216.04495 141.5
[M]+ 195.06973 137.6
[M]- 195.07083 137.6
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