CID 2734654

3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl}propanoic acid

Structural Information

Molecular Formula
C16H22BNO5
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)CCC(=O)O
InChI
InChI=1S/C16H22BNO5/c1-15(2)16(3,4)23-17(22-15)11-5-7-12(8-6-11)18-13(19)9-10-14(20)21/h5-8H,9-10H2,1-4H3,(H,18,19)(H,20,21)
InChIKey
GZCXOZHMQNWRGM-UHFFFAOYSA-N
Compound name
4-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

319.1591 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.16638 171.3
[M+Na]+ 342.14832 177.8
[M-H]- 318.15182 178.2
[M+NH4]+ 337.19292 187.9
[M+K]+ 358.12226 178.2
[M+H-H2O]+ 302.15636 166.6
[M+HCOO]- 364.15730 189.7
[M+CH3COO]- 378.17295 206.7
[M+Na-2H]- 340.13377 174.2
[M]+ 319.15855 174.6
[M]- 319.15965 174.6
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