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

97
Patents

195.07028 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.077556 138.8
[M+Na]+ 218.059498 146.0
[M-H]- 194.063004 139.9
[M+NH4]+ 213.104103 156.4
[M+K]+ 234.033438 144.7
[M+H-H2O]+ 178.067540 133.2
[M+HCOO]- 240.068481 159.9
[M+CH3COO]- 254.084131 180.9
[M+Na-2H]- 216.044946 141.5
[M]+ 195.06973142 137.6
[M]- 195.07082858 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