CID 132398551

Tert-butyl 6-formyl-2,3,4,5-tetrahydro-1h-azepine-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₉NO₃

SMILES

CC(C)(C)OC(=O)N1CCCCC(=C1)C=O

InChI

InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-7-5-4-6-10(8-13)9-14/h8-9H,4-7H2,1-3H3

InChIKey

PAUWZESXSQFCCR-UHFFFAOYSA-N

Compound name

tert-butyl 6-formyl-2,3,4,5-tetrahydroazepine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.13649 Da
Monoisotopic Mass: 1.5
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]+	226.143766	145.1
[M+Na]+	248.125708	149.3
[M-H]-	224.129214	148.1
[M+NH4]+	243.170313	161.1
[M+K]+	264.099648	153.2
[M+H-H2O]+	208.133750	139.3
[M+HCOO]-	270.134691	162.6
[M+CH3COO]-	284.150341	189.7
[M+Na-2H]-	246.111156	148.9
[M]+	225.13594142	142.7
[M]-	225.13703858	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.