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]+ 225.134596 148.2
[M+Na]+ 247.116538 152.6
[M-H]- 223.120044 149.0
[M+NH4]+ 242.161143 160.5
[M+K]+ 263.090478 154.1
[M+H-H2O]+ 207.124580 136.8
[M+HCOO]- 269.125521 162.7
[M+CH3COO]- 283.141171 185.9
[M+Na-2H]- 245.101986 150.0
[M]+ 224.12677142 141.4
[M]- 224.12786858 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.