CID 208212

Ethanethiol, 2-(2-(2-phthalimido)ethylthio)ethylamino-, monosodium phosphate (ester)

Structural Information

Molecular Formula
C14H19N2O5PS2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCNCCSP(=O)(O)O
InChI
InChI=1S/C14H19N2O5PS2/c17-13-11-3-1-2-4-12(11)14(18)16(13)7-10-23-8-5-15-6-9-24-22(19,20)21/h1-4,15H,5-10H2,(H2,19,20,21)
InChIKey
AHRQPOXXRPVZNG-UHFFFAOYSA-N
Compound name
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]ethylamino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.0473 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.05458 180.1
[M+Na]+ 413.03652 185.3
[M-H]- 389.04002 178.3
[M+NH4]+ 408.08112 192.5
[M+K]+ 429.01046 179.9
[M+H-H2O]+ 373.04456 171.8
[M+HCOO]- 435.04550 193.9
[M+CH3COO]- 449.06115 213.6
[M+Na-2H]- 411.02197 178.7
[M]+ 390.04675 185.2
[M]- 390.04785 185.2
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.