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]+ 125.01680 122.6
[M+Na]+ 146.99874 135.3
[M-H]- 123.00224 123.3
[M+NH4]+ 142.04334 142.5
[M+K]+ 162.97268 133.0
[M+H-H2O]+ 107.00678 110.3
[M+HCOO]- 169.00772 135.9
[M+CH3COO]- 183.02337 135.6
[M+Na-2H]- 144.98419 125.2
[M]+ 124.00897 119.3
[M]- 124.01007 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