CID 6433938

Alpha-(aminoethyldithio)cinnamic acid inner salt

Structural Information

Molecular Formula
C11H13NO2S2
SMILES
C1=CC=C(C=C1)/C=C(/C(=O)O)\SSCCN
InChI
InChI=1S/C11H13NO2S2/c12-6-7-15-16-10(11(13)14)8-9-4-2-1-3-5-9/h1-5,8H,6-7,12H2,(H,13,14)/b10-8-
InChIKey
UWHAVVVOLNKMIC-NTMALXAHSA-N
Compound name
(Z)-2-(2-aminoethyldisulfanyl)-3-phenylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.03877 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.04605 154.6
[M+Na]+ 278.02799 159.6
[M-H]- 254.03149 155.2
[M+NH4]+ 273.07259 170.3
[M+K]+ 294.00193 153.7
[M+H-H2O]+ 238.03603 148.0
[M+HCOO]- 300.03697 164.7
[M+CH3COO]- 314.05262 190.8
[M+Na-2H]- 276.01344 153.5
[M]+ 255.03822 154.4
[M]- 255.03932 154.4
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.