CID 2761130

4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid

Structural Information

Molecular Formula
C9H14N2O4
SMILES
C1CN(CCNC1=O)C(=O)CCC(=O)O
InChI
InChI=1S/C9H14N2O4/c12-7-3-5-11(6-4-10-7)8(13)1-2-9(14)15/h1-6H2,(H,10,12)(H,14,15)
InChIKey
HPEJKYWQIOKNFI-UHFFFAOYSA-N
Compound name
4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

214.09535 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.102626 141.5
[M+Na]+ 237.084568 144.4
[M-H]- 213.088074 140.2
[M+NH4]+ 232.129173 154.5
[M+K]+ 253.058508 147.6
[M+H-H2O]+ 197.092610 134.0
[M+HCOO]- 259.093551 155.2
[M+CH3COO]- 273.109201 182.5
[M+Na-2H]- 235.070016 142.8
[M]+ 214.09480142 134.2
[M]- 214.09589858 134.2
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