CID 115683622

3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile

Structural Information

Molecular Formula
C9H16N2S
SMILES
CC1(CN(CCS1)CCC#N)C
InChI
InChI=1S/C9H16N2S/c1-9(2)8-11(5-3-4-10)6-7-12-9/h3,5-8H2,1-2H3
InChIKey
AZJHPGBSJZQULH-UHFFFAOYSA-N
Compound name
3-(2,2-dimethylthiomorpholin-4-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.10342 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.11070 138.7
[M+Na]+ 207.09264 147.5
[M-H]- 183.09614 141.1
[M+NH4]+ 202.13724 158.1
[M+K]+ 223.06658 144.8
[M+H-H2O]+ 167.10068 127.0
[M+HCOO]- 229.10162 149.8
[M+CH3COO]- 243.11727 193.1
[M+Na-2H]- 205.07809 141.7
[M]+ 184.10287 133.2
[M]- 184.10397 133.2
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

No patent data available for this compound.