CID 21458498

185445-04-9

Structural Information

Molecular Formula
C4H4N2OS
SMILES
CC(=O)C1=NSC=N1
InChI
InChI=1S/C4H4N2OS/c1-3(7)4-5-2-8-6-4/h2H,1H3
InChIKey
WMKBDRZQQGDZJV-UHFFFAOYSA-N
Compound name
1-(1,2,4-thiadiazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

128.00444 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.011716 121.5
[M+Na]+ 150.993658 131.6
[M-H]- 126.997164 123.4
[M+NH4]+ 146.038263 143.4
[M+K]+ 166.967598 130.8
[M+H-H2O]+ 111.001700 115.4
[M+HCOO]- 173.002641 140.1
[M+CH3COO]- 187.018291 167.6
[M+Na-2H]- 148.979106 125.0
[M]+ 128.00389142 123.8
[M]- 128.00498858 123.8
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