CID 208171

31754-00-4

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

93
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

literature stripe

Patent stripe

patents stripe