CID 89410044

4-(1h-1,2,3-triazol-1-yl)azepane dihydrochloride

Structural Information

Molecular Formula
C8H14N4
SMILES
C1CC(CCNC1)N2C=CN=N2
InChI
InChI=1S/C8H14N4/c1-2-8(3-5-9-4-1)12-7-6-10-11-12/h6-9H,1-5H2
InChIKey
AHGXYHGWKDLIPH-UHFFFAOYSA-N
Compound name
4-(triazol-1-yl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

166.12184 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.12912 136.9
[M+Na]+ 189.11106 145.7
[M+NH4]+ 184.15566 143.4
[M+K]+ 205.08500 143.4
[M-H]- 165.11456 137.3
[M+Na-2H]- 187.09651 142.8
[M]+ 166.12129 137.9
[M]- 166.12239 137.9
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

patents stripe