CID 12595141

75394-63-7

Structural Information

Molecular Formula

C₄H₄N₄

SMILES

CN1N=C(N=N1)C#C

InChI

InChI=1S/C4H4N4/c1-3-4-5-7-8(2)6-4/h1H,2H3

InChIKey

WAMYSKPSDVJWSX-UHFFFAOYSA-N

Compound name

5-ethynyl-2-methyltetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 108.043594 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	109.050870	113.6
[M+Na]+	131.032812	125.0
[M-H]-	107.036318	110.0
[M+NH4]+	126.077417	130.2
[M+K]+	147.006752	123.6
[M+H-H2O]+	91.040854	98.7
[M+HCOO]-	153.041795	129.0
[M+CH3COO]-	167.057445	176.9
[M+Na-2H]-	129.018260	119.9
[M]+	108.04304542	108.2
[M]-	108.04414258	108.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.