CID 519441

2-(propylsulfonyl)acetonitrile

Structural Information

Molecular Formula
C5H9NO2S
SMILES
CCCS(=O)(=O)CC#N
InChI
InChI=1S/C5H9NO2S/c1-2-4-9(7,8)5-3-6/h2,4-5H2,1H3
InChIKey
OVGCBSNAUREBIE-UHFFFAOYSA-N
Compound name
2-propylsulfonylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

147.0354 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.04268 132.5
[M+Na]+ 170.02462 142.8
[M-H]- 146.02812 134.5
[M+NH4]+ 165.06922 152.6
[M+K]+ 185.99856 142.3
[M+H-H2O]+ 130.03266 121.8
[M+HCOO]- 192.03360 147.5
[M+CH3COO]- 206.04925 185.0
[M+Na-2H]- 168.01007 136.9
[M]+ 147.03485 131.3
[M]- 147.03595 131.3
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

patents stripe