CID 83831

Biotinamide

Structural Information

Molecular Formula

C₁₀H₁₇N₃O₂S

SMILES

C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N)NC(=O)N2

InChI

InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m0/s1

InChIKey

XFLVBMBRLSCJAI-ZKWXMUAHSA-N

Compound name

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 46
References: 1018
Patents: 243.10414 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	244.111416	156.2
[M+Na]+	266.093358	162.0
[M-H]-	242.096864	154.4
[M+NH4]+	261.137963	174.2
[M+K]+	282.067298	157.9
[M+H-H2O]+	226.101400	150.5
[M+HCOO]-	288.102341	167.0
[M+CH3COO]-	302.117991	187.3
[M+Na-2H]-	264.078806	152.6
[M]+	243.10359142	152.5
[M]-	243.10468858	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.