CID 75481623

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

Structural Information

Molecular Formula
C13H26N2O3
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)CCCO
InChI
InChI=1S/C13H26N2O3/c1-13(2,3)18-12(17)15-8-4-6-14(9-10-15)7-5-11-16/h16H,4-11H2,1-3H3
InChIKey
RISDUNPOTJNQHQ-UHFFFAOYSA-N
Compound name
tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

258.19434 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.201616 157.8
[M+Na]+ 281.183558 159.9
[M-H]- 257.187064 157.5
[M+NH4]+ 276.228163 170.4
[M+K]+ 297.157498 163.4
[M+H-H2O]+ 241.191600 150.1
[M+HCOO]- 303.192541 170.6
[M+CH3COO]- 317.208191 193.9
[M+Na-2H]- 279.169006 159.6
[M]+ 258.19379142 153.7
[M]- 258.19488858 153.7
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