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
10
Annotation Hits

21320
References

101896
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 156.9
[M+Na]+ 267.07739 163.0
[M-H]- 243.08089 154.4
[M+NH4]+ 262.12199 174.8
[M+K]+ 283.05133 159.0
[M+H-H2O]+ 227.08543 151.9
[M+HCOO]- 289.08637 166.1
[M+CH3COO]- 303.10202 182.6
[M+Na-2H]- 265.06284 153.2
[M]+ 244.08762 154.5
[M]- 244.08872 154.5
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