CID 47146

1-aza-2,7-diiminocycloheptane

Structural Information

Molecular Formula
C6H11N3
SMILES
C1CCC(=N)N=C(C1)N
InChI
InChI=1S/C6H11N3/c7-5-3-1-2-4-6(8)9-5/h1-4H2,(H3,7,8,9)
InChIKey
NBWAZUNSLABYAM-UHFFFAOYSA-N
Compound name
7-imino-3,4,5,6-tetrahydroazepin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

125.0953 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.10258 122.4
[M+Na]+ 148.08452 126.7
[M-H]- 124.08802 125.3
[M+NH4]+ 143.12912 141.0
[M+K]+ 164.05846 129.9
[M+H-H2O]+ 108.09256 115.7
[M+HCOO]- 170.09350 144.4
[M+CH3COO]- 184.10915 177.0
[M+Na-2H]- 146.06997 128.7
[M]+ 125.09475 113.2
[M]- 125.09585 113.2
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

No patent data available for this compound.