CID 43244747

3-cyanopropane-1-sulfonyl chloride

Structural Information

Molecular Formula
C4H6ClNO2S
SMILES
C(CC#N)CS(=O)(=O)Cl
InChI
InChI=1S/C4H6ClNO2S/c5-9(7,8)4-2-1-3-6/h1-2,4H2
InChIKey
PTVSSIRXMQCMPV-UHFFFAOYSA-N
Compound name
3-cyanopropane-1-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

166.98077 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.98805 134.1
[M+Na]+ 189.96999 145.5
[M-H]- 165.97349 136.4
[M+NH4]+ 185.01459 154.3
[M+K]+ 205.94393 143.3
[M+H-H2O]+ 149.97803 124.6
[M+HCOO]- 211.97897 145.4
[M+CH3COO]- 225.99462 185.8
[M+Na-2H]- 187.95544 138.6
[M]+ 166.98022 134.1
[M]- 166.98132 134.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe