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]+ 274.085616 160.4
[M+Na]+ 296.067558 167.2
[M-H]- 272.071064 160.8
[M+NH4]+ 291.112163 178.1
[M+K]+ 312.041498 164.7
[M+H-H2O]+ 256.075600 154.8
[M+HCOO]- 318.076541 173.8
[M+CH3COO]- 332.092191 195.0
[M+Na-2H]- 294.053006 158.1
[M]+ 273.07779142 162.0
[M]- 273.07888858 162.0
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.