CID 2760254

1-cbz-[1,4]diazepan-5-one

Structural Information

Molecular Formula
C13H16N2O3
SMILES
C1CN(CCNC1=O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H16N2O3/c16-12-6-8-15(9-7-14-12)13(17)18-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,16)
InChIKey
FWIFVWFHEUKZII-UHFFFAOYSA-N
Compound name
benzyl 5-oxo-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

248.11609 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12337 153.5
[M+Na]+ 271.10531 156.8
[M-H]- 247.10881 156.4
[M+NH4]+ 266.14991 165.8
[M+K]+ 287.07925 158.5
[M+H-H2O]+ 231.11335 144.8
[M+HCOO]- 293.11429 169.4
[M+CH3COO]- 307.12994 189.4
[M+Na-2H]- 269.09076 156.6
[M]+ 248.11554 146.7
[M]- 248.11664 146.7
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