CID 44119404

4-(n,n-diisopropylaminocarbonyl)benzeneboronic acid

Structural Information

Molecular Formula
C13H20BNO3
SMILES
B(C1=CC=C(C=C1)C(=O)N(C(C)C)C(C)C)(O)O
InChI
InChI=1S/C13H20BNO3/c1-9(2)15(10(3)4)13(16)11-5-7-12(8-6-11)14(17)18/h5-10,17-18H,1-4H3
InChIKey
OUULWFOPBSMMAD-UHFFFAOYSA-N
Compound name
[4-[di(propan-2-yl)carbamoyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

249.15363 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.16091 158.4
[M+Na]+ 272.14285 162.3
[M-H]- 248.14635 160.4
[M+NH4]+ 267.18745 174.4
[M+K]+ 288.11679 162.1
[M+H-H2O]+ 232.15089 152.1
[M+HCOO]- 294.15183 176.8
[M+CH3COO]- 308.16748 198.5
[M+Na-2H]- 270.12830 157.0
[M]+ 249.15308 158.2
[M]- 249.15418 158.2
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