CID 129010525

Tert-butyl 2-[3-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

Structural Information

Molecular Formula
C18H26BClO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)CC(=O)OC(C)(C)C)Cl
InChI
InChI=1S/C18H26BClO4/c1-16(2,3)22-15(21)11-12-8-9-13(14(20)10-12)19-23-17(4,5)18(6,7)24-19/h8-10H,11H2,1-7H3
InChIKey
KGJBKRRLDYHWCX-UHFFFAOYSA-N
Compound name
tert-butyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.16125 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16853 175.9
[M+Na]+ 375.15047 185.2
[M-H]- 351.15397 184.6
[M+NH4]+ 370.19507 194.0
[M+K]+ 391.12441 184.3
[M+H-H2O]+ 335.15851 172.9
[M+HCOO]- 397.15945 188.9
[M+CH3COO]- 411.17510 212.1
[M+Na-2H]- 373.13592 179.3
[M]+ 352.16070 184.3
[M]- 352.16180 184.3
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.