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]+ 253.191056 151.3
[M+Na]+ 275.172998 155.8
[M-H]- 251.176504 151.0
[M+NH4]+ 270.217603 163.1
[M+K]+ 291.146938 157.9
[M+H-H2O]+ 235.181040 138.1
[M+HCOO]- 297.181981 159.7
[M+CH3COO]- 311.197631 203.0
[M+Na-2H]- 273.158446 151.7
[M]+ 252.18323142 142.1
[M]- 252.18432858 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.