CID 2761529

290835-83-5

Structural Information

Molecular Formula
C7H16N2O2
SMILES
C(CCN)C[C@@H](CC(=O)O)N
InChI
InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1
InChIKey
PJDINCOFOROBQW-LURJTMIESA-N
Compound name
(3S)-3,7-diaminoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1367
Patents

160.12119 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.12847 138.2
[M+Na]+ 183.11041 142.6
[M-H]- 159.11391 135.7
[M+NH4]+ 178.15501 156.9
[M+K]+ 199.08435 141.6
[M+H-H2O]+ 143.11845 132.5
[M+HCOO]- 205.11939 159.5
[M+CH3COO]- 219.13504 181.0
[M+Na-2H]- 181.09586 139.7
[M]+ 160.12064 135.0
[M]- 160.12174 135.0
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