CID 3693263

3-(butylaminocarbonyl)benzeneboronic acid

Structural Information

Molecular Formula
C11H16BNO3
SMILES
B(C1=CC(=CC=C1)C(=O)NCCCC)(O)O
InChI
InChI=1S/C11H16BNO3/c1-2-3-7-13-11(14)9-5-4-6-10(8-9)12(15)16/h4-6,8,15-16H,2-3,7H2,1H3,(H,13,14)
InChIKey
UMTGJEHDHSYNMS-UHFFFAOYSA-N
Compound name
[3-(butylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

221.12233 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.12961 149.8
[M+Na]+ 244.11155 154.8
[M-H]- 220.11505 150.4
[M+NH4]+ 239.15615 166.4
[M+K]+ 260.08549 152.4
[M+H-H2O]+ 204.11959 143.5
[M+HCOO]- 266.12053 170.3
[M+CH3COO]- 280.13618 187.1
[M+Na-2H]- 242.09700 152.6
[M]+ 221.12178 148.8
[M]- 221.12288 148.8
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