CID 128878

2-iminobiotin

Structural Information

Molecular Formula
C10H17N3O2S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)N=C(N2)N
InChI
InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1
InChIKey
WWVANQJRLPIHNS-ZKWXMUAHSA-N
Compound name
5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

54
References

30
Patents

243.10414 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.11142 154.9
[M+Na]+ 266.09336 160.4
[M+NH4]+ 261.13796 161.1
[M+K]+ 282.06730 158.5
[M-H]- 242.09686 153.2
[M+Na-2H]- 264.07881 153.9
[M]+ 243.10359 155.0
[M]- 243.10469 155.0
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