CID 82414642

1492739-44-2

Structural Information

Molecular Formula
C8H11N3O
SMILES
C1CCC2=NN=C(N2CC1)C=O
InChI
InChI=1S/C8H11N3O/c12-6-8-10-9-7-4-2-1-3-5-11(7)8/h6H,1-5H2
InChIKey
VWPKBBQSTTXHQH-UHFFFAOYSA-N
Compound name
6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.09021 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.09749 132.8
[M+Na]+ 188.07943 142.2
[M+NH4]+ 183.12403 139.8
[M+K]+ 204.05337 139.8
[M-H]- 164.08293 132.5
[M+Na-2H]- 186.06488 137.4
[M]+ 165.08966 133.8
[M]- 165.09076 133.8
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.