CID 135392230

1273566-12-3

Structural Information

Molecular Formula
C18H24N2O5
SMILES
CC(C)(C)OC(=O)N1CCN(CC(=O)C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)20-10-9-19(11-15(21)12-20)16(22)24-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
InChIKey
BJXCOWROGBTXBH-UHFFFAOYSA-N
Compound name
4-O-benzyl 1-O-tert-butyl 6-oxo-1,4-diazepane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

348.16852 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.17580 176.9
[M+Na]+ 371.15774 179.9
[M-H]- 347.16124 181.3
[M+NH4]+ 366.20234 186.5
[M+K]+ 387.13168 183.6
[M+H-H2O]+ 331.16578 168.2
[M+HCOO]- 393.16672 190.9
[M+CH3COO]- 407.18237 209.5
[M+Na-2H]- 369.14319 177.8
[M]+ 348.16797 174.9
[M]- 348.16907 174.9
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