CID 68260256

7-(2'-(phenylcarbamoyl)ethyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborole

Structural Information

Molecular Formula
C16H16BNO3
SMILES
B1(C2=C(CO1)C=CC=C2CCC(=O)NC3=CC=CC=C3)O
InChI
InChI=1S/C16H16BNO3/c19-15(18-14-7-2-1-3-8-14)10-9-12-5-4-6-13-11-21-17(20)16(12)13/h1-8,20H,9-11H2,(H,18,19)
InChIKey
GVXXRWKXFHXWAT-UHFFFAOYSA-N
Compound name
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

281.1223 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.12958 162.5
[M+Na]+ 304.11152 168.7
[M-H]- 280.11502 169.3
[M+NH4]+ 299.15612 178.7
[M+K]+ 320.08546 165.5
[M+H-H2O]+ 264.11956 155.5
[M+HCOO]- 326.12050 183.6
[M+CH3COO]- 340.13615 198.7
[M+Na-2H]- 302.09697 166.9
[M]+ 281.12175 162.5
[M]- 281.12285 162.5
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