CID 171548

Biotin

Structural Information

Molecular Formula
C10H16N2O3S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKey
YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Compound name
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

21292
References

436341
Patents

244.08817 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09545 156.7
[M+Na]+ 267.07739 161.9
[M+NH4]+ 262.12199 162.4
[M+K]+ 283.05133 160.2
[M-H]- 243.08089 153.6
[M+Na-2H]- 265.06284 154.4
[M]+ 244.08762 156.3
[M]- 244.08872 156.3
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

patents stripe