CID 3080115

5-endo-(cyanomethyl)endothall thioanhydride

Structural Information

Molecular Formula
C10H9NO3S
SMILES
C1[C@H]([C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)SC3=O)CC#N
InChI
InChI=1S/C10H9NO3S/c11-2-1-4-3-5-6-7(8(4)14-5)10(13)15-9(6)12/h4-8H,1,3H2/t4-,5-,6-,7-,8+/m1/s1
InChIKey
HXEYQZSAFYJJTA-PVFLNQBWSA-N
Compound name
2-[(1R,2S,6R,7S,8R)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-8-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.03032 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.03760 145.7
[M+Na]+ 246.01954 153.3
[M+NH4]+ 241.06414 151.2
[M+K]+ 261.99348 148.8
[M-H]- 222.02304 139.2
[M+Na-2H]- 244.00499 141.9
[M]+ 223.02977 144.3
[M]- 223.03087 144.3
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.