CID 170911587

A1-89914

Structural Information

Molecular Formula
C14H25N3O3
SMILES
CC(C)(C)OC(=O)N1CC(C1)C(=O)N2CCCNCC2
InChI
InChI=1S/C14H25N3O3/c1-14(2,3)20-13(19)17-9-11(10-17)12(18)16-7-4-5-15-6-8-16/h11,15H,4-10H2,1-3H3
InChIKey
CRBXRZVGATYPQK-UHFFFAOYSA-N
Compound name
tert-butyl 3-(1,4-diazepane-1-carbonyl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.1896 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.19688 167.4
[M+Na]+ 306.17882 167.8
[M-H]- 282.18232 168.4
[M+NH4]+ 301.22342 171.4
[M+K]+ 322.15276 172.7
[M+H-H2O]+ 266.18686 153.8
[M+HCOO]- 328.18780 176.3
[M+CH3COO]- 342.20345 200.1
[M+Na-2H]- 304.16427 166.7
[M]+ 283.18905 168.2
[M]- 283.19015 168.2
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.