CID 20081462

133728-26-4

Structural Information

Molecular Formula

C₁₃H₂₅NO₃

SMILES

CC(C)(C)OC(=O)NCCCCCCCC=O

InChI

InChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14-10-8-6-4-5-7-9-11-15/h11H,4-10H2,1-3H3,(H,14,16)

InChIKey

NJXIJKXUFFXDMC-UHFFFAOYSA-N

Compound name

tert-butyl N-(8-oxooctyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 243.18344 Da
Monoisotopic Mass: 2.5
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]+	244.190716	161.8
[M+Na]+	266.172658	166.2
[M-H]-	242.176164	161.2
[M+NH4]+	261.217263	179.3
[M+K]+	282.146598	165.2
[M+H-H2O]+	226.180700	156.1
[M+HCOO]-	288.181641	183.0
[M+CH3COO]-	302.197291	196.4
[M+Na-2H]-	264.158106	164.9
[M]+	243.18289142	166.5
[M]-	243.18398858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe