CID 3037043

Trimethyl-[(2s)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium

Structural Information

Molecular Formula
C9H16N3O2S
SMILES
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O
InChI
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
InChIKey
SSISHJJTAXXQAX-ZETCQYMHSA-O
Compound name
[(1S)-1-carboxy-2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

7333
References

6938
Patents

230.09633 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.10361 147.6
[M+Na]+ 253.08555 156.6
[M+NH4]+ 248.13015 154.0
[M+K]+ 269.05949 154.7
[M-H]- 229.08905 147.0
[M+Na-2H]- 251.07100 150.3
[M]+ 230.09578 149.0
[M]- 230.09688 149.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe