CID 17750269

2-methyl-5-nitrophenylboronic acid pinacol ester

Structural Information

Molecular Formula
C13H18BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)[N+](=O)[O-])C
InChI
InChI=1S/C13H18BNO4/c1-9-6-7-10(15(16)17)8-11(9)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3
InChIKey
LYFUUPOOXAXEEP-UHFFFAOYSA-N
Compound name
4,4,5,5-tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

263.13287 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.14015 154.1
[M+Na]+ 286.12209 162.9
[M-H]- 262.12559 163.1
[M+NH4]+ 281.16669 173.8
[M+K]+ 302.09603 159.4
[M+H-H2O]+ 246.13013 154.6
[M+HCOO]- 308.13107 176.2
[M+CH3COO]- 322.14672 191.8
[M+Na-2H]- 284.10754 161.7
[M]+ 263.13232 156.5
[M]- 263.13342 156.5
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