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]+ 166.06111 128.9
[M+Na]+ 188.04305 139.4
[M-H]- 164.04655 126.7
[M+NH4]+ 183.08765 144.7
[M+K]+ 204.01699 137.8
[M+H-H2O]+ 148.05109 114.4
[M+HCOO]- 210.05203 144.6
[M+CH3COO]- 224.06768 185.1
[M+Na-2H]- 186.02850 132.9
[M]+ 165.05328 125.4
[M]- 165.05438 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.