CID 44658

Butanethioic acid, 4-fluoro-, methyl ester

Structural Information

Molecular Formula
C5H9FOS
SMILES
CSC(=O)CCCF
InChI
InChI=1S/C5H9FOS/c1-8-5(7)3-2-4-6/h2-4H2,1H3
InChIKey
NRBCPECJMAFRGV-UHFFFAOYSA-N
Compound name
S-methyl 4-fluorobutanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

136.03581 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.04309 124.4
[M+Na]+ 159.02503 132.1
[M-H]- 135.02853 123.8
[M+NH4]+ 154.06963 146.8
[M+K]+ 174.99897 131.1
[M+H-H2O]+ 119.03307 119.0
[M+HCOO]- 181.03401 141.4
[M+CH3COO]- 195.04966 172.1
[M+Na-2H]- 157.01048 126.7
[M]+ 136.03526 126.3
[M]- 136.03636 126.3
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

No patent data available for this compound.