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]+ 170.027016 133.3
[M+Na]+ 192.008958 143.6
[M-H]- 168.012464 135.0
[M+NH4]+ 187.053563 151.1
[M+K]+ 207.982898 140.6
[M+H-H2O]+ 152.017000 122.0
[M+HCOO]- 214.017941 143.6
[M+CH3COO]- 228.033591 184.5
[M+Na-2H]- 189.994406 134.7
[M]+ 169.01919142 127.6
[M]- 169.02028858 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.