CID 122706276

2-sulfenohercynine

Structural Information

Molecular Formula
C9H16N3O3S
SMILES
C[N+](C)(C)[C@@H](CC1=CN=C(N1)SO)C(=O)O
InChI
InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
InChIKey
ZLPHHLCGSBYNCO-ZETCQYMHSA-O
Compound name
[(1S)-1-carboxy-2-(2-hydroxysulfanyl-1H-imidazol-5-yl)ethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

22
Patents

246.09123 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09851 150.3
[M+Na]+ 269.08045 156.5
[M-H]- 245.08395 149.3
[M+NH4]+ 264.12505 165.6
[M+K]+ 285.05439 148.5
[M+H-H2O]+ 229.08849 146.9
[M+HCOO]- 291.08943 162.7
[M+CH3COO]- 305.10508 181.4
[M+Na-2H]- 267.06590 153.8
[M]+ 246.09068 149.7
[M]- 246.09178 149.7
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.