CID 83863

Biotin sulfone

Structural Information

Molecular Formula
C10H16N2O5S
SMILES
C1[C@H]2[C@@H]([C@@H](S1(=O)=O)CCCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKey
QPFQYMONYBAUCY-ZKWXMUAHSA-N
Compound name
5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

478
Patents

276.078 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.08528 159.9
[M+Na]+ 299.06722 167.6
[M-H]- 275.07072 157.7
[M+NH4]+ 294.11182 178.3
[M+K]+ 315.04116 163.6
[M+H-H2O]+ 259.07526 156.3
[M+HCOO]- 321.07620 169.6
[M+CH3COO]- 335.09185 186.5
[M+Na-2H]- 297.05267 157.9
[M]+ 276.07745 159.8
[M]- 276.07855 159.8
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