CID 484333

I-152

Structural Information

Molecular Formula
C9H16N2O3S2
SMILES
CC(=O)N[C@@H](CS)C(=O)NCCSC(=O)C
InChI
InChI=1S/C9H16N2O3S2/c1-6(12)11-8(5-15)9(14)10-3-4-16-7(2)13/h8,15H,3-5H2,1-2H3,(H,10,14)(H,11,12)/t8-/m0/s1
InChIKey
PCFWUYJHCYCQKP-QMMMGPOBSA-N
Compound name
S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

264.06024 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.06752 159.4
[M+Na]+ 287.04946 162.4
[M-H]- 263.05296 158.3
[M+NH4]+ 282.09406 175.1
[M+K]+ 303.02340 159.5
[M+H-H2O]+ 247.05750 152.2
[M+HCOO]- 309.05844 169.2
[M+CH3COO]- 323.07409 199.1
[M+Na-2H]- 285.03491 156.2
[M]+ 264.05969 161.8
[M]- 264.06079 161.8
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.