CID 3088945

1-(3-hydroxyphenyl)-2-ethylaminoethylthiophosphoric acid hydrate

Structural Information

Molecular Formula
C10H16NO4PS
SMILES
CCNCC(C1=CC(=CC=C1)O)SP(=O)(O)O
InChI
InChI=1S/C10H16NO4PS/c1-2-11-7-10(17-16(13,14)15)8-4-3-5-9(12)6-8/h3-6,10-12H,2,7H2,1H3,(H2,13,14,15)
InChIKey
WMLWPOBTIAHHGI-UHFFFAOYSA-N
Compound name
[2-(ethylamino)-1-(3-hydroxyphenyl)ethyl]sulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.05377 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.06105 160.0
[M+Na]+ 300.04299 164.6
[M-H]- 276.04649 158.0
[M+NH4]+ 295.08759 174.4
[M+K]+ 316.01693 161.1
[M+H-H2O]+ 260.05103 151.5
[M+HCOO]- 322.05197 179.1
[M+CH3COO]- 336.06762 192.4
[M+Na-2H]- 298.02844 159.4
[M]+ 277.05322 161.0
[M]- 277.05432 161.0
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.