CID 22033416

S-(4-cyanobutyl)thioacetate

Structural Information

Molecular Formula
C7H11NOS
SMILES
CC(=O)SCCCCC#N
InChI
InChI=1S/C7H11NOS/c1-7(9)10-6-4-2-3-5-8/h2-4,6H2,1H3
InChIKey
QZCVGPWTKIYEIZ-UHFFFAOYSA-N
Compound name
S-(4-cyanobutyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

157.05614 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.06342 129.8
[M+Na]+ 180.04536 139.2
[M+NH4]+ 175.08996 134.6
[M+K]+ 196.01930 129.3
[M-H]- 156.04886 122.6
[M+Na-2H]- 178.03081 130.9
[M]+ 157.05559 128.5
[M]- 157.05669 128.5
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