CID 171763

Isoputreanine

Structural Information

Molecular Formula
C7H16N2O2
SMILES
C(CC(=O)O)CNCCCN
InChI
InChI=1S/C7H16N2O2/c8-4-2-6-9-5-1-3-7(10)11/h9H,1-6,8H2,(H,10,11)
InChIKey
JUBNBYBUFCFLHB-UHFFFAOYSA-N
Compound name
4-(3-aminopropylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

23
Patents

160.12119 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.12847 136.9
[M+Na]+ 183.11041 141.4
[M-H]- 159.11391 134.8
[M+NH4]+ 178.15501 155.9
[M+K]+ 199.08435 140.3
[M+H-H2O]+ 143.11845 131.1
[M+HCOO]- 205.11939 159.8
[M+CH3COO]- 219.13504 180.7
[M+Na-2H]- 181.09586 140.8
[M]+ 160.12064 135.4
[M]- 160.12174 135.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe