CID 2825102

2-phenyl-2-thiomorpholinoacetonitrile

Structural Information

Molecular Formula
C12H14N2S
SMILES
C1CSCCN1C(C#N)C2=CC=CC=C2
InChI
InChI=1S/C12H14N2S/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2
InChIKey
YEHZYAZJYOUSOL-UHFFFAOYSA-N
Compound name
2-phenyl-2-thiomorpholin-4-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

218.08777 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.095046 150.8
[M+Na]+ 241.076988 158.3
[M-H]- 217.080494 154.6
[M+NH4]+ 236.121593 166.2
[M+K]+ 257.050928 153.5
[M+H-H2O]+ 201.085030 136.9
[M+HCOO]- 263.085971 161.3
[M+CH3COO]- 277.101621 160.5
[M+Na-2H]- 239.062436 152.7
[M]+ 218.08722142 142.5
[M]- 218.08831858 142.5
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

No patent data available for this compound.