CID 131108646

Methyl 1-(prop-2-yn-1-yl)-1h-1,2,3-triazole-4-carboxylate

Structural Information

Molecular Formula
C7H7N3O2
SMILES
COC(=O)C1=CN(N=N1)CC#C
InChI
InChI=1S/C7H7N3O2/c1-3-4-10-5-6(8-9-10)7(11)12-2/h1,5H,4H2,2H3
InChIKey
IEHVOWWJYNALIC-UHFFFAOYSA-N
Compound name
methyl 1-prop-2-ynyltriazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.05383 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.061106 128.9
[M+Na]+ 188.043048 139.4
[M-H]- 164.046554 126.7
[M+NH4]+ 183.087653 144.7
[M+K]+ 204.016988 137.8
[M+H-H2O]+ 148.051090 114.4
[M+HCOO]- 210.052031 144.6
[M+CH3COO]- 224.067681 185.1
[M+Na-2H]- 186.028496 132.9
[M]+ 165.05328142 125.4
[M]- 165.05437858 125.4
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.