CID 22944534

4-ethynyl-1-methyl-1h-1,2,3-triazole

Structural Information

Molecular Formula
C5H5N3
SMILES
CN1C=C(N=N1)C#C
InChI
InChI=1S/C5H5N3/c1-3-5-4-8(2)7-6-5/h1,4H,2H3
InChIKey
RMIXADCVSQAAMC-UHFFFAOYSA-N
Compound name
4-ethynyl-1-methyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

107.04835 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 108.055626 115.1
[M+Na]+ 130.037568 126.5
[M-H]- 106.041074 113.0
[M+NH4]+ 125.082173 133.2
[M+K]+ 146.011508 124.6
[M+H-H2O]+ 90.045610 101.1
[M+HCOO]- 152.046551 131.6
[M+CH3COO]- 166.062201 176.9
[M+Na-2H]- 128.023016 121.2
[M]+ 107.04780142 109.7
[M]- 107.04889858 109.7
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