CID 86492

Bisnorbiotin

Structural Information

Molecular Formula
C8H12N2O3S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCC(=O)O)NC(=O)N2
InChI
InChI=1S/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/t4-,5-,7-/m0/s1
InChIKey
QDFGCLSCEPNVQP-VPLCAKHXSA-N
Compound name
3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

40
Patents

216.05687 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.06415 148.5
[M+Na]+ 239.04609 155.4
[M-H]- 215.04959 146.3
[M+NH4]+ 234.09069 167.4
[M+K]+ 255.02003 151.9
[M+H-H2O]+ 199.05413 143.8
[M+HCOO]- 261.05507 158.3
[M+CH3COO]- 275.07072 176.7
[M+Na-2H]- 237.03154 145.7
[M]+ 216.05632 145.4
[M]- 216.05742 145.4
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