CID 434213

Nhs-biotin

Structural Information

Molecular Formula
C14H19N3O5S
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCCC2C3C(CS2)NC(=O)N3
InChI
InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21)
InChIKey
YMXHPSHLTSZXKH-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

51
References

413
Patents

341.10455 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11183 181.1
[M+Na]+ 364.09377 186.7
[M-H]- 340.09727 182.3
[M+NH4]+ 359.13837 195.9
[M+K]+ 380.06771 183.6
[M+H-H2O]+ 324.10181 175.9
[M+HCOO]- 386.10275 189.5
[M+CH3COO]- 400.11840 201.5
[M+Na-2H]- 362.07922 173.0
[M]+ 341.10400 180.5
[M]- 341.10510 180.5
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