CID 20210937

Pent-4-yne-1-sulfonyl chloride

Structural Information

Molecular Formula
C5H7ClO2S
SMILES
C#CCCCS(=O)(=O)Cl
InChI
InChI=1S/C5H7ClO2S/c1-2-3-4-5-9(6,7)8/h1H,3-5H2
InChIKey
NYFAHXOSIXLIKV-UHFFFAOYSA-N
Compound name
pent-4-yne-1-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

165.98553 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.99281 134.0
[M+Na]+ 188.97475 145.7
[M-H]- 164.97825 135.3
[M+NH4]+ 184.01935 154.1
[M+K]+ 204.94869 142.4
[M+H-H2O]+ 148.98279 125.2
[M+HCOO]- 210.98373 143.0
[M+CH3COO]- 224.99938 181.9
[M+Na-2H]- 186.96020 137.5
[M]+ 165.98498 133.5
[M]- 165.98608 133.5
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