CID 21252323

Methyl bisnorbiotinyl ketone

Structural Information

Molecular Formula
C9H14N2O2S
SMILES
CC(=O)CC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C9H14N2O2S/c1-5(12)2-3-7-8-6(4-14-7)10-9(13)11-8/h6-8H,2-4H2,1H3,(H2,10,11,13)/t6-,7-,8-/m0/s1
InChIKey
ITHUGYGPPSVHRH-FXQIFTODSA-N
Compound name
(3aS,4S,6aR)-4-(3-oxobutyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

214.0776 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.08488 149.6
[M+Na]+ 237.06682 156.1
[M+NH4]+ 232.11142 156.4
[M+K]+ 253.04076 153.7
[M-H]- 213.07032 147.6
[M+Na-2H]- 235.05227 148.4
[M]+ 214.07705 149.8
[M]- 214.07815 149.8
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