CID 16727440

4-(carbamoylamino)benzeneboronic acid, pinacol ester

Structural Information

Molecular Formula
C13H19BN2O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)N
InChI
InChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)16-11(15)17/h5-8H,1-4H3,(H3,15,16,17)
InChIKey
BVWCMMVUJQHJJE-UHFFFAOYSA-N
Compound name
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

158
Patents

262.14886 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.15614 157.7
[M+Na]+ 285.13808 165.4
[M-H]- 261.14158 165.9
[M+NH4]+ 280.18268 177.0
[M+K]+ 301.11202 165.6
[M+H-H2O]+ 245.14612 152.8
[M+HCOO]- 307.14706 179.4
[M+CH3COO]- 321.16271 200.1
[M+Na-2H]- 283.12353 162.6
[M]+ 262.14831 158.5
[M]- 262.14941 158.5
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