CID 21993964

Tert-butyl 4-(3-aminopropyl)-1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula
C13H27N3O2
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)CCCN
InChI
InChI=1S/C13H27N3O2/c1-13(2,3)18-12(17)16-9-5-8-15(10-11-16)7-4-6-14/h4-11,14H2,1-3H3
InChIKey
GONPMZVVASBVJR-UHFFFAOYSA-N
Compound name
tert-butyl 4-(3-aminopropyl)-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

257.21033 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.21761 159.4
[M+Na]+ 280.19955 161.3
[M-H]- 256.20305 160.0
[M+NH4]+ 275.24415 172.3
[M+K]+ 296.17349 164.9
[M+H-H2O]+ 240.20759 151.0
[M+HCOO]- 302.20853 173.9
[M+CH3COO]- 316.22418 198.5
[M+Na-2H]- 278.18500 160.9
[M]+ 257.20978 154.1
[M]- 257.21088 154.1
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

patents stripe