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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.14377 149.7
[M+Na]+ 248.12571 157.5
[M+NH4]+ 243.17031 155.2
[M+K]+ 264.09965 154.9
[M-H]- 224.12921 148.8
[M+Na-2H]- 246.11116 153.2
[M]+ 225.13594 150.3
[M]- 225.13704 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.