CID 10353840

173436-02-7

Structural Information

Molecular Formula

C₁₂H₂₅NO₃

SMILES

CC(C)(C)OC(=O)NCCCCCCCO

InChI

InChI=1S/C12H25NO3/c1-12(2,3)16-11(15)13-9-7-5-4-6-8-10-14/h14H,4-10H2,1-3H3,(H,13,15)

InChIKey

YJHJMTNYNBJHIZ-UHFFFAOYSA-N

Compound name

tert-butyl N-(7-hydroxyheptyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 231.18344 Da
Monoisotopic Mass: 2.2
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]+	232.19072	159.3
[M+Na]+	254.17266	163.4
[M-H]-	230.17616	157.5
[M+NH4]+	249.21726	176.7
[M+K]+	270.14660	162.4
[M+H-H2O]+	214.18070	153.9
[M+HCOO]-	276.18164	179.1
[M+CH3COO]-	290.19729	191.7
[M+Na-2H]-	252.15811	162.4
[M]+	231.18289	162.4
[M]-	231.18399	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe