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]+ 349.175796 176.9
[M+Na]+ 371.157738 179.9
[M-H]- 347.161244 181.3
[M+NH4]+ 366.202343 186.5
[M+K]+ 387.131678 183.6
[M+H-H2O]+ 331.165780 168.2
[M+HCOO]- 393.166721 190.9
[M+CH3COO]- 407.182371 209.5
[M+Na-2H]- 369.143186 177.8
[M]+ 348.16797142 174.9
[M]- 348.16906858 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