CID 34178635

1,4-diazepan-6-amine

Structural Information

Molecular Formula
C5H13N3
SMILES
C1CNCC(CN1)N
InChI
InChI=1S/C5H13N3/c6-5-3-7-1-2-8-4-5/h5,7-8H,1-4,6H2
InChIKey
RVBVQBYYWQSUAB-UHFFFAOYSA-N
Compound name
1,4-diazepan-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

103
Patents

115.11095 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.118226 122.3
[M+Na]+ 138.100168 125.0
[M-H]- 114.103674 120.5
[M+NH4]+ 133.144773 138.6
[M+K]+ 154.074108 127.0
[M+H-H2O]+ 98.108210 114.7
[M+HCOO]- 160.109151 138.0
[M+CH3COO]- 174.124801 167.5
[M+Na-2H]- 136.085616 127.6
[M]+ 115.11040142 109.4
[M]- 115.11149858 109.4
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