CID 207977

Ethanethiol, 2-(2-phthalimidoethylamino)-, monosodium phosphate (ester), hexahydrate

Structural Information

Molecular Formula
C12H15N2O5PS
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCNCCSP(=O)(O)O
InChI
InChI=1S/C12H15N2O5PS/c15-11-9-3-1-2-4-10(9)12(16)14(11)7-5-13-6-8-21-20(17,18)19/h1-4,13H,5-8H2,(H2,17,18,19)
InChIKey
XFHMVWNYPBHEAI-UHFFFAOYSA-N
Compound name
2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0439 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.05118 169.1
[M+Na]+ 353.03312 175.7
[M-H]- 329.03662 168.4
[M+NH4]+ 348.07772 183.9
[M+K]+ 369.00706 172.0
[M+H-H2O]+ 313.04116 160.9
[M+HCOO]- 375.04210 188.7
[M+CH3COO]- 389.05775 203.5
[M+Na-2H]- 351.01857 169.1
[M]+ 330.04335 173.0
[M]- 330.04445 173.0
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.