CID 24849176

La-419

Structural Information

Molecular Formula
C8H11NO6S
SMILES
CC(=O)S[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChI
InChI=1S/C8H11NO6S/c1-4(10)16-6-3-14-7-5(15-9(11)12)2-13-8(6)7/h5-8H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKey
BXZDULYKEZVEEK-ULAWRXDQSA-N
Compound name
S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

21
Patents

249.0307 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.03798 153.3
[M+Na]+ 272.01992 159.1
[M-H]- 248.02342 159.0
[M+NH4]+ 267.06452 171.8
[M+K]+ 287.99386 156.9
[M+H-H2O]+ 232.02796 154.4
[M+HCOO]- 294.02890 169.3
[M+CH3COO]- 308.04455 182.6
[M+Na-2H]- 270.00537 156.7
[M]+ 249.03015 155.6
[M]- 249.03125 155.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe