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]+ 167.12912 133.4
[M+Na]+ 189.11106 139.5
[M-H]- 165.11456 134.5
[M+NH4]+ 184.15566 151.0
[M+K]+ 205.08500 140.5
[M+H-H2O]+ 149.11910 124.1
[M+HCOO]- 211.12004 152.0
[M+CH3COO]- 225.13569 144.9
[M+Na-2H]- 187.09651 139.0
[M]+ 166.12129 127.0
[M]- 166.12239 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.