CID 54120

Stepronin

Structural Information

Molecular Formula
C10H11NO4S2
SMILES
CC(C(=O)NCC(=O)O)SC(=O)C1=CC=CS1
InChI
InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)
InChIKey
JNYSEDHQJCOWQU-UHFFFAOYSA-N
Compound name
2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

27
References

2724
Patents

273.01294 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.02022 161.9
[M+Na]+ 296.00216 166.6
[M-H]- 272.00566 163.4
[M+NH4]+ 291.04676 178.6
[M+K]+ 311.97610 163.4
[M+H-H2O]+ 256.01020 155.7
[M+HCOO]- 318.01114 172.1
[M+CH3COO]- 332.02679 192.9
[M+Na-2H]- 293.98761 158.3
[M]+ 273.01239 164.2
[M]- 273.01349 164.2
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.