CID 208204

2-(3-phthalimidopropylamino)ethanethiol hydrogen phosphate (ester)

Structural Information

Molecular Formula
C13H17N2O5PS
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCNCCSP(=O)(O)O
InChI
InChI=1S/C13H17N2O5PS/c16-12-10-4-1-2-5-11(10)13(17)15(12)8-3-6-14-7-9-22-21(18,19)20/h1-2,4-5,14H,3,6-9H2,(H2,18,19,20)
InChIKey
WMBSOPACLSAILY-UHFFFAOYSA-N
Compound name
2-[3-(1,3-dioxoisoindol-2-yl)propylamino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.05957 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06685 173.6
[M+Na]+ 367.04879 179.7
[M-H]- 343.05229 172.6
[M+NH4]+ 362.09339 187.7
[M+K]+ 383.02273 175.8
[M+H-H2O]+ 327.05683 165.2
[M+HCOO]- 389.05777 192.8
[M+CH3COO]- 403.07342 206.5
[M+Na-2H]- 365.03424 173.1
[M]+ 344.05902 177.8
[M]- 344.06012 177.8
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.