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 145.1
[M+Na]+ 248.12571 149.3
[M-H]- 224.12921 148.1
[M+NH4]+ 243.17031 161.1
[M+K]+ 264.09965 153.2
[M+H-H2O]+ 208.13375 139.3
[M+HCOO]- 270.13469 162.6
[M+CH3COO]- 284.15034 189.7
[M+Na-2H]- 246.11116 148.9
[M]+ 225.13594 142.7
[M]- 225.13704 142.7
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.