CID 66915378

4,4,5,5-tetramethyl-2-(3-nitro-4-phenoxyphenyl)-1,3,2-dioxaborolane

Structural Information

Molecular Formula
C18H20BNO5
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)OC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H20BNO5/c1-17(2)18(3,4)25-19(24-17)13-10-11-16(15(12-13)20(21)22)23-14-8-6-5-7-9-14/h5-12H,1-4H3
InChIKey
BGUOXQMDQHTSCZ-UHFFFAOYSA-N
Compound name
4,4,5,5-tetramethyl-2-(3-nitro-4-phenoxyphenyl)-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

341.14346 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.15074 176.6
[M+Na]+ 364.13268 183.9
[M-H]- 340.13618 188.4
[M+NH4]+ 359.17728 192.2
[M+K]+ 380.10662 179.7
[M+H-H2O]+ 324.14072 174.4
[M+HCOO]- 386.14166 198.3
[M+CH3COO]- 400.15731 204.9
[M+Na-2H]- 362.11813 183.3
[M]+ 341.14291 179.4
[M]- 341.14401 179.4
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