CID 155973668

2648945-43-9

Structural Information

Molecular Formula
C14H24N2O2
SMILES
CC(C#C)N1CCCN(CC1)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H24N2O2/c1-6-12(2)15-8-7-9-16(11-10-15)13(17)18-14(3,4)5/h1,12H,7-11H2,2-5H3
InChIKey
MSAOXJMOTMGHEE-UHFFFAOYSA-N
Compound name
tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.18378 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.19106 151.3
[M+Na]+ 275.17300 155.8
[M-H]- 251.17650 151.0
[M+NH4]+ 270.21760 163.1
[M+K]+ 291.14694 157.9
[M+H-H2O]+ 235.18104 138.1
[M+HCOO]- 297.18198 159.7
[M+CH3COO]- 311.19763 203.0
[M+Na-2H]- 273.15845 151.7
[M]+ 252.18323 142.1
[M]- 252.18433 142.1
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.