CID 57415689

[4-(phenylamino-1-carbonyl)phenyl] boronic acid pinacol ester

Structural Information

Molecular Formula
C19H22BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3
InChI
InChI=1S/C19H22BNO3/c1-18(2)19(3,4)24-20(23-18)15-12-10-14(11-13-15)17(22)21-16-8-6-5-7-9-16/h5-13H,1-4H3,(H,21,22)
InChIKey
TWLVUSQQVDJZPI-UHFFFAOYSA-N
Compound name
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

323.16928 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.17656 174.8
[M+Na]+ 346.15850 182.3
[M-H]- 322.16200 186.4
[M+NH4]+ 341.20310 191.8
[M+K]+ 362.13244 181.3
[M+H-H2O]+ 306.16654 168.0
[M+HCOO]- 368.16748 195.6
[M+CH3COO]- 382.18313 209.3
[M+Na-2H]- 344.14395 178.9
[M]+ 323.16873 176.8
[M]- 323.16983 176.8
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