CID 22033416

252949-42-1

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

95
Patents

157.05614 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.063416 134.2
[M+Na]+ 180.045358 143.3
[M-H]- 156.048864 135.9
[M+NH4]+ 175.089963 154.0
[M+K]+ 196.019298 142.4
[M+H-H2O]+ 140.053400 123.0
[M+HCOO]- 202.054341 148.8
[M+CH3COO]- 216.069991 189.3
[M+Na-2H]- 178.030806 136.5
[M]+ 157.05559142 133.0
[M]- 157.05668858 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