CID 17750273

3-methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

Structural Information

Molecular Formula
C14H21BN2O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)NC
InChI
InChI=1S/C14H21BN2O3/c1-13(2)14(3,4)20-15(19-13)10-6-8-11(9-7-10)17-12(18)16-5/h6-9H,1-5H3,(H2,16,17,18)
InChIKey
MRHQTDZUJNAZGQ-UHFFFAOYSA-N
Compound name
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

147
Patents

276.16452 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17180 161.7
[M+Na]+ 299.15374 169.0
[M-H]- 275.15724 170.2
[M+NH4]+ 294.19834 180.8
[M+K]+ 315.12768 169.3
[M+H-H2O]+ 259.16178 156.6
[M+HCOO]- 321.16272 183.7
[M+CH3COO]- 335.17837 203.0
[M+Na-2H]- 297.13919 167.1
[M]+ 276.16397 163.7
[M]- 276.16507 163.7
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