CID 2799272

3-oxo-3-(thiomorpholin-4-yl)propanenitrile

Structural Information

Molecular Formula
C7H10N2OS
SMILES
C1CSCCN1C(=O)CC#N
InChI
InChI=1S/C7H10N2OS/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2
InChIKey
ZRIDVVUGSOESLV-UHFFFAOYSA-N
Compound name
3-oxo-3-thiomorpholin-4-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

170.05139 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.05867 136.2
[M+Na]+ 193.04061 144.0
[M-H]- 169.04411 138.2
[M+NH4]+ 188.08521 153.7
[M+K]+ 209.01455 142.2
[M+H-H2O]+ 153.04865 123.7
[M+HCOO]- 215.04959 147.3
[M+CH3COO]- 229.06524 188.2
[M+Na-2H]- 191.02606 138.3
[M]+ 170.05084 129.3
[M]- 170.05194 129.3
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