CID 68216777

Tert-butyl 4-cyanoazepane-1-carboxylate

Structural Information

Molecular Formula
C12H20N2O2
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)C#N
InChI
InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-7-4-5-10(9-13)6-8-14/h10H,4-8H2,1-3H3
InChIKey
GWIFZKJNRMQRJU-UHFFFAOYSA-N
Compound name
tert-butyl 4-cyanoazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

224.15248 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.159756 146.3
[M+Na]+ 247.141698 151.3
[M-H]- 223.145204 148.7
[M+NH4]+ 242.186303 160.5
[M+K]+ 263.115638 154.1
[M+H-H2O]+ 207.149740 133.9
[M+HCOO]- 269.150681 159.2
[M+CH3COO]- 283.166331 201.2
[M+Na-2H]- 245.127146 148.9
[M]+ 224.15193142 137.4
[M]- 224.15302858 137.4
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

patents stripe