CID 122163864

2-(1,2,5-thiadiazol-3-yl)acetonitrile

Structural Information

Molecular Formula
C4H3N3S
SMILES
C1=NSN=C1CC#N
InChI
InChI=1S/C4H3N3S/c5-2-1-4-3-6-8-7-4/h3H,1H2
InChIKey
CNYSZDLVMBPLAA-UHFFFAOYSA-N
Compound name
2-(1,2,5-thiadiazol-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

125.00477 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.01205 122.2
[M+Na]+ 147.99399 133.8
[M-H]- 123.99749 123.6
[M+NH4]+ 143.03859 141.9
[M+K]+ 163.96793 132.5
[M+H-H2O]+ 108.00203 108.8
[M+HCOO]- 170.00297 137.8
[M+CH3COO]- 184.01862 180.7
[M+Na-2H]- 145.97944 126.6
[M]+ 125.00422 119.0
[M]- 125.00532 119.0
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