CID 132353964

Methyl 1-(azepan-4-yl)-1h-1,2,3-triazole-4-carboxylate hydrochloride

Structural Information

Molecular Formula
C10H16N4O2
SMILES
COC(=O)C1=CN(N=N1)C2CCCNCC2
InChI
InChI=1S/C10H16N4O2/c1-16-10(15)9-7-14(13-12-9)8-3-2-5-11-6-4-8/h7-8,11H,2-6H2,1H3
InChIKey
XCRQOBOMQZJVLI-UHFFFAOYSA-N
Compound name
methyl 1-(azepan-4-yl)triazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.12732 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.13460 148.2
[M+Na]+ 247.11654 152.6
[M-H]- 223.12004 149.0
[M+NH4]+ 242.16114 160.5
[M+K]+ 263.09048 154.1
[M+H-H2O]+ 207.12458 136.8
[M+HCOO]- 269.12552 162.7
[M+CH3COO]- 283.14117 185.9
[M+Na-2H]- 245.10199 150.0
[M]+ 224.12677 141.4
[M]- 224.12787 141.4
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.