CID 2769393

4-((4-boronophenyl)amino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H12BNO5
SMILES
B(C1=CC=C(C=C1)NC(=O)CCC(=O)O)(O)O
InChI
InChI=1S/C10H12BNO5/c13-9(5-6-10(14)15)12-8-3-1-7(2-4-8)11(16)17/h1-4,16-17H,5-6H2,(H,12,13)(H,14,15)
InChIKey
VYUCUZOJUHAJLU-UHFFFAOYSA-N
Compound name
4-(4-boronoanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

237.08086 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.08814 149.7
[M+Na]+ 260.07008 154.5
[M-H]- 236.07358 149.1
[M+NH4]+ 255.11468 164.5
[M+K]+ 276.04402 152.7
[M+H-H2O]+ 220.07812 143.5
[M+HCOO]- 282.07906 168.6
[M+CH3COO]- 296.09471 186.3
[M+Na-2H]- 258.05553 151.4
[M]+ 237.08031 148.0
[M]- 237.08141 148.0
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