CID 83833

Biotin sulfoxide

Structural Information

Molecular Formula
C10H16N2O4S
SMILES
C1[C@H]2[C@@H]([C@@H](S1=O)CCCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17?/m0/s1
InChIKey
KCSKCIQYNAOBNQ-YBSFLMRUSA-N
Compound name
5-[(3aS,4S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

1733
Patents

260.08307 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09035 159.2
[M+Na]+ 283.07229 166.1
[M-H]- 259.07579 157.0
[M+NH4]+ 278.11689 176.5
[M+K]+ 299.04623 162.0
[M+H-H2O]+ 243.08033 154.6
[M+HCOO]- 305.08127 168.6
[M+CH3COO]- 319.09692 185.3
[M+Na-2H]- 281.05774 155.2
[M]+ 260.08252 157.9
[M]- 260.08362 157.9
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