CID 10975423

2-methanesulfinylacetonitrile

Structural Information

Molecular Formula
C3H5NOS
SMILES
CS(=O)CC#N
InChI
InChI=1S/C3H5NOS/c1-6(5)3-2-4/h3H2,1H3
InChIKey
PDYQATNUIZPQSW-UHFFFAOYSA-N
Compound name
2-methylsulfinylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

103.009186 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.016462 118.8
[M+Na]+ 125.998404 129.2
[M-H]- 102.001910 121.0
[M+NH4]+ 121.043009 140.5
[M+K]+ 141.972344 129.3
[M+H-H2O]+ 86.006446 108.2
[M+HCOO]- 148.007387 134.4
[M+CH3COO]- 162.023037 179.2
[M+Na-2H]- 123.983852 122.8
[M]+ 103.00863742 116.3
[M]- 103.00973458 116.3
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