CID 2735672

Tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula
C12H24N2O3
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)CCO
InChI
InChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)14-6-4-5-13(7-8-14)9-10-15/h15H,4-10H2,1-3H3
InChIKey
AOVWADYIVQEBHV-UHFFFAOYSA-N
Compound name
tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

244.1787 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.18598 153.5
[M+Na]+ 267.16792 156.0
[M-H]- 243.17142 153.3
[M+NH4]+ 262.21252 166.7
[M+K]+ 283.14186 159.7
[M+H-H2O]+ 227.17596 146.0
[M+HCOO]- 289.17690 166.6
[M+CH3COO]- 303.19255 191.1
[M+Na-2H]- 265.15337 155.7
[M]+ 244.17815 149.0
[M]- 244.17925 149.0
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