CID 118004030

2-ethynyl-5-methyl-1,3,4-thiadiazole

Structural Information

Molecular Formula
C5H4N2S
SMILES
CC1=NN=C(S1)C#C
InChI
InChI=1S/C5H4N2S/c1-3-5-7-6-4(2)8-5/h1H,2H3
InChIKey
XVOKQHFZVPVYSJ-UHFFFAOYSA-N
Compound name
2-ethynyl-5-methyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

124.00952 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.016796 122.6
[M+Na]+ 146.998738 135.3
[M-H]- 123.002244 123.3
[M+NH4]+ 142.043343 142.5
[M+K]+ 162.972678 133.0
[M+H-H2O]+ 107.006780 110.3
[M+HCOO]- 169.007721 135.9
[M+CH3COO]- 183.023371 135.6
[M+Na-2H]- 144.984186 125.2
[M]+ 124.00897142 119.3
[M]- 124.01006858 119.3
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