CID 546082

Trimethylacetic acid, anhydride with diethylborinic acid

Structural Information

Molecular Formula

C₉H₁₉BO₂

SMILES

B(CC)(CC)OC(=O)C(C)(C)C

InChI

InChI=1S/C9H19BO2/c1-6-10(7-2)12-8(11)9(3,4)5/h6-7H2,1-5H3

InChIKey

MHSAIHVCWXTSBN-UHFFFAOYSA-N

Compound name

diethylboranyl 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 170.14781 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	171.15509	139.6
[M+Na]+	193.13703	145.9
[M-H]-	169.14053	139.9
[M+NH4]+	188.18163	160.6
[M+K]+	209.11097	146.4
[M+H-H2O]+	153.14507	135.5
[M+HCOO]-	215.14601	159.5
[M+CH3COO]-	229.16166	182.4
[M+Na-2H]-	191.12248	143.2
[M]+	170.14726	142.8
[M]-	170.14836	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe