CID 2737801

2-amino-4-(methoxycarbonyl)benzeneboronic acid hydrochloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

196
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

literature stripe

Patent stripe

patents stripe