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

literature stripe

Patent stripe

patents stripe