CID 71264507

1396007-85-4

Structural Information

Molecular Formula
C17H23BO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3(CC3)C(=O)OC
InChI
InChI=1S/C17H23BO4/c1-15(2)16(3,4)22-18(21-15)13-8-6-12(7-9-13)17(10-11-17)14(19)20-5/h6-9H,10-11H2,1-5H3
InChIKey
XQQDYMOXTLWTIM-UHFFFAOYSA-N
Compound name
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

302.16895 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.17623 161.9
[M+Na]+ 325.15817 171.9
[M-H]- 301.16167 174.3
[M+NH4]+ 320.20277 177.6
[M+K]+ 341.13211 174.1
[M+H-H2O]+ 285.16621 158.4
[M+HCOO]- 347.16715 180.1
[M+CH3COO]- 361.18280 205.2
[M+Na-2H]- 323.14362 167.1
[M]+ 302.16840 170.1
[M]- 302.16950 170.1
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