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]+ 215.10263 141.5
[M+Na]+ 237.08457 144.4
[M-H]- 213.08807 140.2
[M+NH4]+ 232.12917 154.5
[M+K]+ 253.05851 147.6
[M+H-H2O]+ 197.09261 134.0
[M+HCOO]- 259.09355 155.2
[M+CH3COO]- 273.10920 182.5
[M+Na-2H]- 235.07002 142.8
[M]+ 214.09480 134.2
[M]- 214.09590 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