CID 193131

Alpha-methylbiotin

Structural Information

Molecular Formula
C11H18N2O3S
SMILES
CC(CCCC1C2C(CS1)NC(=O)N2)C(=O)O
InChI
InChI=1S/C11H18N2O3S/c1-6(10(14)15)3-2-4-8-9-7(5-17-8)12-11(16)13-9/h6-9H,2-5H2,1H3,(H,14,15)(H2,12,13,16)
InChIKey
UBBSLIBPXCFHDN-UHFFFAOYSA-N
Compound name
2-methyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

258.10382 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.11110 161.8
[M+Na]+ 281.09304 167.0
[M-H]- 257.09654 159.1
[M+NH4]+ 276.13764 178.9
[M+K]+ 297.06698 163.4
[M+H-H2O]+ 241.10108 156.8
[M+HCOO]- 303.10202 169.5
[M+CH3COO]- 317.11767 186.5
[M+Na-2H]- 279.07849 156.6
[M]+ 258.10327 159.1
[M]- 258.10437 159.1
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