CID 11840927

Biotin aldehyde

Structural Information

Molecular Formula
C10H16N2O2S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2
InChI
InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
InChIKey
ARDNWGMSCXSPBF-CIUDSAMLSA-N
Compound name
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

69
References

12202
Patents

228.09325 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10053 153.4
[M+Na]+ 251.08247 160.5
[M-H]- 227.08597 152.2
[M+NH4]+ 246.12707 172.8
[M+K]+ 267.05641 156.4
[M+H-H2O]+ 211.09051 148.0
[M+HCOO]- 273.09145 164.9
[M+CH3COO]- 287.10710 182.0
[M+Na-2H]- 249.06792 150.8
[M]+ 228.09270 152.0
[M]- 228.09380 152.0
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