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 152.0
[M+Na]+ 246.01954 165.6
[M-H]- 222.02304 157.4
[M+NH4]+ 241.06414 175.9
[M+K]+ 261.99348 160.8
[M+H-H2O]+ 206.02758 144.1
[M+HCOO]- 268.02852 164.8
[M+CH3COO]- 282.04417 164.8
[M+Na-2H]- 244.00499 152.0
[M]+ 223.02977 151.7
[M]- 223.03087 151.7
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.