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

37
Patents

224.15248 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.15976 146.3
[M+Na]+ 247.14170 151.3
[M-H]- 223.14520 148.7
[M+NH4]+ 242.18630 160.5
[M+K]+ 263.11564 154.1
[M+H-H2O]+ 207.14974 133.9
[M+HCOO]- 269.15068 159.2
[M+CH3COO]- 283.16633 201.2
[M+Na-2H]- 245.12715 148.9
[M]+ 224.15193 137.4
[M]- 224.15303 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