CID 138943

Dodecanoic acid tert-butyl ester

Structural Information

Molecular Formula

C₁₆H₃₂O₂

SMILES

CCCCCCCCCCCC(=O)OC(C)(C)C

InChI

InChI=1S/C16H32O2/c1-5-6-7-8-9-10-11-12-13-14-15(17)18-16(2,3)4/h5-14H2,1-4H3

InChIKey

WJXKWIFHRZWPET-UHFFFAOYSA-N

Compound name

tert-butyl dodecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 589
Patents: 256.24023 Da
Monoisotopic Mass: 6.3
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]+	257.247506	169.9
[M+Na]+	279.229448	173.8
[M-H]-	255.232954	168.9
[M+NH4]+	274.274053	187.4
[M+K]+	295.203388	172.2
[M+H-H2O]+	239.237490	164.4
[M+HCOO]-	301.238431	188.7
[M+CH3COO]-	315.254081	200.2
[M+Na-2H]-	277.214896	171.2
[M]+	256.23968142	176.0
[M]-	256.24077858	176.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe