CID 54478637

1-cyanopropane-1-sulfonyl chloride

Structural Information

Molecular Formula
C4H6ClNO2S
SMILES
CCC(C#N)S(=O)(=O)Cl
InChI
InChI=1S/C4H6ClNO2S/c1-2-4(3-6)9(5,7)8/h4H,2H2,1H3
InChIKey
XNKGVAIQZSCBKK-UHFFFAOYSA-N
Compound name
1-cyanopropane-1-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

166.98077 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.98805 134.7
[M+Na]+ 189.96999 145.7
[M-H]- 165.97349 137.0
[M+NH4]+ 185.01459 154.8
[M+K]+ 205.94393 143.9
[M+H-H2O]+ 149.97803 125.2
[M+HCOO]- 211.97897 145.0
[M+CH3COO]- 225.99462 186.5
[M+Na-2H]- 187.95544 138.1
[M]+ 166.98022 134.0
[M]- 166.98132 134.0
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