CID 543743

5-methanesulfinylpentanenitrile

Structural Information

Molecular Formula
C6H11NOS
SMILES
CS(=O)CCCCC#N
InChI
InChI=1S/C6H11NOS/c1-9(8)6-4-2-3-5-7/h2-4,6H2,1H3
InChIKey
FGYQUFZANKOISC-UHFFFAOYSA-N
Compound name
5-methylsulfinylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

181
Patents

145.05614 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.06342 130.4
[M+Na]+ 168.04536 139.7
[M-H]- 144.04886 132.2
[M+NH4]+ 163.08996 150.6
[M+K]+ 184.01930 139.1
[M+H-H2O]+ 128.05340 119.4
[M+HCOO]- 190.05434 145.3
[M+CH3COO]- 204.06999 187.3
[M+Na-2H]- 166.03081 133.1
[M]+ 145.05559 128.9
[M]- 145.05669 128.9
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