CID 4961908

5h,6h,7h,8h,9h-[1,2,4]triazolo[4,3-a]azepin-3-ylmethanamine

Structural Information

Molecular Formula
C8H14N4
SMILES
C1CCC2=NN=C(N2CC1)CN
InChI
InChI=1S/C8H14N4/c9-6-8-11-10-7-4-2-1-3-5-12(7)8/h1-6,9H2
InChIKey
IACZAGXWNRNOBU-UHFFFAOYSA-N
Compound name
6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.12184 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.129116 133.4
[M+Na]+ 189.111058 139.5
[M-H]- 165.114564 134.5
[M+NH4]+ 184.155663 151.0
[M+K]+ 205.084998 140.5
[M+H-H2O]+ 149.119100 124.1
[M+HCOO]- 211.120041 152.0
[M+CH3COO]- 225.135691 144.9
[M+Na-2H]- 187.096506 139.0
[M]+ 166.12129142 127.0
[M]- 166.12238858 127.0
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.