CID 165977448

Tert-butyl 3-formyl-4,5-dihydro-1h-azepine-1-carboxylate

Structural Information

Molecular Formula
C12H17NO3
SMILES
CC(C)(C)OC(=O)N1C=CCCC(=C1)C=O
InChI
InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-7-5-4-6-10(8-13)9-14/h5,7-9H,4,6H2,1-3H3
InChIKey
KKJHTRWSRFDQEU-UHFFFAOYSA-N
Compound name
tert-butyl 3-formyl-4,5-dihydroazepine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.12085 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 143.8
[M+Na]+ 246.11007 149.0
[M-H]- 222.11357 147.3
[M+NH4]+ 241.15467 160.0
[M+K]+ 262.08401 152.8
[M+H-H2O]+ 206.11811 138.1
[M+HCOO]- 268.11905 162.7
[M+CH3COO]- 282.13470 189.3
[M+Na-2H]- 244.09552 148.6
[M]+ 223.12030 142.8
[M]- 223.12140 142.8
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.