CID 59288250

Ajocysteine

Structural Information

Molecular Formula
C9H15NO3S3
SMILES
C=CCS(=O)C/C=C/SSCC(C(=O)O)N
InChI
InChI=1S/C9H15NO3S3/c1-2-5-16(13)6-3-4-14-15-7-8(10)9(11)12/h2-4,8H,1,5-7,10H2,(H,11,12)/b4-3+
InChIKey
URBPKPSYQPHFAT-ONEGZZNKSA-N
Compound name
2-amino-3-[[(E)-3-prop-2-enylsulfinylprop-1-enyl]disulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

281.0214 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.02868 160.0
[M+Na]+ 304.01062 163.2
[M-H]- 280.01412 155.9
[M+NH4]+ 299.05522 173.7
[M+K]+ 319.98456 155.6
[M+H-H2O]+ 264.01866 153.2
[M+HCOO]- 326.01960 161.6
[M+CH3COO]- 340.03525 196.2
[M+Na-2H]- 301.99607 155.4
[M]+ 281.02085 159.6
[M]- 281.02195 159.6
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

patents stripe