CID 107206130

1694011-13-6

Structural Information

Molecular Formula

C₁₁H₂₂BrNO₂

SMILES

CC(C)(C)OC(=O)N(C)CCCCCBr

InChI

InChI=1S/C11H22BrNO2/c1-11(2,3)15-10(14)13(4)9-7-5-6-8-12/h5-9H2,1-4H3

InChIKey

PMLLDDNCZLPNKU-UHFFFAOYSA-N

Compound name

tert-butyl N-(5-bromopentyl)-N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 279.0834 Da
Monoisotopic Mass: 2.9
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]+	280.09068	161.7
[M+Na]+	302.07262	170.3
[M-H]-	278.07612	165.5
[M+NH4]+	297.11722	182.0
[M+K]+	318.04656	161.0
[M+H-H2O]+	262.08066	161.0
[M+HCOO]-	324.08160	180.9
[M+CH3COO]-	338.09725	201.9
[M+Na-2H]-	300.05807	165.9
[M]+	279.08285	184.0
[M]-	279.08395	184.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe