CID 132398809

Methyl 2-methyl-5-nitro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Structural Information

Molecular Formula
C15H20BNO6
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2C)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C15H20BNO6/c1-9-11(13(18)21-6)7-10(17(19)20)8-12(9)16-22-14(2,3)15(4,5)23-16/h7-8H,1-6H3
InChIKey
MOMJIYYLRKLGOP-UHFFFAOYSA-N
Compound name
methyl 2-methyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.13837 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.14565 166.9
[M+Na]+ 344.12759 175.3
[M-H]- 320.13109 175.9
[M+NH4]+ 339.17219 184.2
[M+K]+ 360.10153 172.6
[M+H-H2O]+ 304.13563 167.5
[M+HCOO]- 366.13657 187.7
[M+CH3COO]- 380.15222 202.6
[M+Na-2H]- 342.11304 172.7
[M]+ 321.13782 171.8
[M]- 321.13892 171.8
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

No patent data available for this compound.