CID 12816261

2-(5-methoxy-1,3,4-thiadiazol-2-yl)acetonitrile

Structural Information

Molecular Formula
C5H5N3OS
SMILES
COC1=NN=C(S1)CC#N
InChI
InChI=1S/C5H5N3OS/c1-9-5-8-7-4(10-5)2-3-6/h2H2,1H3
InChIKey
BXLZOUNBMLMWPS-UHFFFAOYSA-N
Compound name
2-(5-methoxy-1,3,4-thiadiazol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

155.01534 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.02262 128.3
[M+Na]+ 178.00456 140.1
[M-H]- 154.00806 130.0
[M+NH4]+ 173.04916 147.2
[M+K]+ 193.97850 139.1
[M+H-H2O]+ 138.01260 115.0
[M+HCOO]- 200.01354 143.9
[M+CH3COO]- 214.02919 186.1
[M+Na-2H]- 175.99001 131.8
[M]+ 155.01479 127.1
[M]- 155.01589 127.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.