CID 20705784

2-[(2-hydroxyethyl)sulfanyl]acetonitrile

Structural Information

Molecular Formula
C4H7NOS
SMILES
C(CSCC#N)O
InChI
InChI=1S/C4H7NOS/c5-1-3-7-4-2-6/h6H,2-4H2
InChIKey
ZZCDCSOYEKXMGS-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethylsulfanyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

117.02483 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.032106 122.1
[M+Na]+ 140.014048 131.8
[M-H]- 116.017554 122.8
[M+NH4]+ 135.058653 142.7
[M+K]+ 155.987988 131.0
[M+H-H2O]+ 100.022090 111.6
[M+HCOO]- 162.023031 137.0
[M+CH3COO]- 176.038681 179.5
[M+Na-2H]- 137.999496 126.4
[M]+ 117.02428142 119.4
[M]- 117.02537858 119.4
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