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

3
Patents

166.12184 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.129116 134.7
[M+Na]+ 189.111058 139.1
[M-H]- 165.114564 135.1
[M+NH4]+ 184.155663 149.1
[M+K]+ 205.084998 139.8
[M+H-H2O]+ 149.119100 123.4
[M+HCOO]- 211.120041 150.1
[M+CH3COO]- 225.135691 144.9
[M+Na-2H]- 187.096506 139.1
[M]+ 166.12129142 125.6
[M]- 166.12238858 125.6
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