CID 191424

Nitrosobiotin

Structural Information

Molecular Formula
C10H15N3O4S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2N=O
InChI
InChI=1S/C10H15N3O4S/c14-8(15)4-2-1-3-7-9-6(5-18-7)13(12-17)10(16)11-9/h6-7,9H,1-5H2,(H,11,16)(H,14,15)/t6-,7-,9-/m0/s1
InChIKey
IFUXQNNMTPBRPW-ZKWXMUAHSA-N
Compound name
5-[(3aR,6S,6aS)-3-nitroso-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.07834 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08562 162.5
[M+Na]+ 296.06756 167.3
[M+NH4]+ 291.11216 167.4
[M+K]+ 312.04150 166.1
[M-H]- 272.07106 159.9
[M+Na-2H]- 294.05301 160.4
[M]+ 273.07779 162.1
[M]- 273.07889 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.