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

1
Patents

258.19434 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.20162 157.8
[M+Na]+ 281.18356 159.9
[M-H]- 257.18706 157.5
[M+NH4]+ 276.22816 170.4
[M+K]+ 297.15750 163.4
[M+H-H2O]+ 241.19160 150.1
[M+HCOO]- 303.19254 170.6
[M+CH3COO]- 317.20819 193.9
[M+Na-2H]- 279.16901 159.6
[M]+ 258.19379 153.7
[M]- 258.19489 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