CID 86671390

Schembl10004131

Structural Information

Molecular Formula

C₉H₁₇BrO₂

SMILES

CC(C)(C)OC(=O)C(C)(C)CBr

InChI

InChI=1S/C9H17BrO2/c1-8(2,3)12-7(11)9(4,5)6-10/h6H2,1-5H3

InChIKey

ZSWSGSSIEDBICG-UHFFFAOYSA-N

Compound name

tert-butyl 3-bromo-2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 236.04118 Da
Monoisotopic Mass: 2.7
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]+	237.048456	148.4
[M+Na]+	259.030398	159.0
[M-H]-	235.033904	151.7
[M+NH4]+	254.075003	170.3
[M+K]+	275.004338	149.6
[M+H-H2O]+	219.038440	149.8
[M+HCOO]-	281.039381	165.6
[M+CH3COO]-	295.055031	189.6
[M+Na-2H]-	257.015846	155.2
[M]+	236.04063142	169.4
[M]-	236.04172858	169.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe