CID 28951153

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

Structural Information

Molecular Formula
C4H4N2OS
SMILES
CC1=NSC(=N1)C=O
InChI
InChI=1S/C4H4N2OS/c1-3-5-4(2-7)8-6-3/h2H,1H3
InChIKey
KMRAKSZKICEKLT-UHFFFAOYSA-N
Compound name
3-methyl-1,2,4-thiadiazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

128.00444 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.011716 120.6
[M+Na]+ 150.993658 132.0
[M-H]- 126.997164 122.8
[M+NH4]+ 146.038263 142.9
[M+K]+ 166.967598 130.6
[M+H-H2O]+ 111.001700 114.8
[M+HCOO]- 173.002641 140.3
[M+CH3COO]- 187.018291 167.9
[M+Na-2H]- 148.979106 124.5
[M]+ 128.00389142 123.9
[M]- 128.00498858 123.9
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