CID 100579

4-(methylsulfinyl)butanenitrile

Structural Information

Molecular Formula
C5H9NOS
SMILES
CS(=O)CCCC#N
InChI
InChI=1S/C5H9NOS/c1-8(7)5-3-2-4-6/h2-3,5H2,1H3
InChIKey
XCDBAGVWCGHEFB-UHFFFAOYSA-N
Compound name
4-methylsulfinylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

131.04048 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.04776 126.6
[M+Na]+ 154.02970 136.2
[M-H]- 130.03320 128.5
[M+NH4]+ 149.07430 147.3
[M+K]+ 170.00364 135.8
[M+H-H2O]+ 114.03774 115.7
[M+HCOO]- 176.03868 141.7
[M+CH3COO]- 190.05433 184.6
[M+Na-2H]- 152.01515 129.7
[M]+ 131.03993 124.7
[M]- 131.04103 124.7
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

patents stripe