CID 22033416

S-(4-cyanobutyl) ethanethioate

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 134.2
[M+Na]+ 180.04536 143.3
[M-H]- 156.04886 135.9
[M+NH4]+ 175.08996 154.0
[M+K]+ 196.01930 142.4
[M+H-H2O]+ 140.05340 123.0
[M+HCOO]- 202.05434 148.8
[M+CH3COO]- 216.06999 189.3
[M+Na-2H]- 178.03081 136.5
[M]+ 157.05559 133.0
[M]- 157.05669 133.0
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