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 150.5
[M+Na]+ 269.08045 159.1
[M+NH4]+ 264.12505 156.6
[M+K]+ 285.05439 157.8
[M-H]- 245.08395 149.7
[M+Na-2H]- 267.06590 153.0
[M]+ 246.09068 151.8
[M]- 246.09178 151.8
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.