CID 86289065

Selenoneine

Structural Information

Molecular Formula
C9H15N3O2Se
SMILES
C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se])C(=O)O
InChI
InChI=1S/C9H14N3O2Se/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t7-/m0/s1
InChIKey
FONQTPPQNMLDTP-ZETCQYMHSA-O
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

81
Patents

277.03296 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04024 158.1
[M+Na]+ 300.02218 164.0
[M-H]- 276.02568 157.8
[M+NH4]+ 295.06678 174.4
[M+K]+ 315.99612 156.8
[M+H-H2O]+ 260.03022 153.7
[M+HCOO]- 322.03116 176.0
[M+CH3COO]- 336.04681 183.4
[M+Na-2H]- 298.00763 162.8
[M]+ 277.03241 156.3
[M]- 277.03351 156.3
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.