CID 130242

S-acetylthiorphan

Structural Information

Molecular Formula
C14H17NO4S
SMILES
CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)O
InChI
InChI=1S/C14H17NO4S/c1-10(16)20-9-12(14(19)15-8-13(17)18)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,19)(H,17,18)
InChIKey
DCMKACHZOPSUHN-UHFFFAOYSA-N
Compound name
2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

34
Patents

295.08783 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09511 168.8
[M+Na]+ 318.07705 172.0
[M-H]- 294.08055 170.0
[M+NH4]+ 313.12165 182.7
[M+K]+ 334.05099 169.2
[M+H-H2O]+ 278.08509 161.6
[M+HCOO]- 340.08603 183.1
[M+CH3COO]- 354.10168 200.2
[M+Na-2H]- 316.06250 166.9
[M]+ 295.08728 170.8
[M]- 295.08838 170.8
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.