CID 20833799

Ac-atc-cys

Structural Information

Molecular Formula
C9H14N2O3S2
SMILES
CC(=O)N[C@@H](CSC(=S)NCC=C)C(=O)O
InChI
InChI=1S/C9H14N2O3S2/c1-3-4-10-9(15)16-5-7(8(13)14)11-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,15)(H,11,12)(H,13,14)/t7-/m0/s1
InChIKey
DJFUZUUKZXAXBZ-ZETCQYMHSA-N
Compound name
(2R)-2-acetamido-3-(prop-2-enylcarbamothioylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

262.0446 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.05188 158.5
[M+Na]+ 285.03382 161.3
[M-H]- 261.03732 155.9
[M+NH4]+ 280.07842 173.4
[M+K]+ 301.00776 156.9
[M+H-H2O]+ 245.04186 151.6
[M+HCOO]- 307.04280 166.9
[M+CH3COO]- 321.05845 195.9
[M+Na-2H]- 283.01927 154.9
[M]+ 262.04405 158.4
[M]- 262.04515 158.4
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