CID 115586375

4-(prop-2-yn-1-yl)thiomorpholine-3,5-dione

Structural Information

Molecular Formula
C7H7NO2S
SMILES
C#CCN1C(=O)CSCC1=O
InChI
InChI=1S/C7H7NO2S/c1-2-3-8-6(9)4-11-5-7(8)10/h1H,3-5H2
InChIKey
NIPBAVXNGNLXET-UHFFFAOYSA-N
Compound name
4-prop-2-ynylthiomorpholine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.01974 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 133.3
[M+Na]+ 192.00896 143.6
[M-H]- 168.01246 135.0
[M+NH4]+ 187.05356 151.1
[M+K]+ 207.98290 140.6
[M+H-H2O]+ 152.01700 122.0
[M+HCOO]- 214.01794 143.6
[M+CH3COO]- 228.03359 184.5
[M+Na-2H]- 189.99441 134.7
[M]+ 169.01919 127.6
[M]- 169.02029 127.6
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.