CID 3080353

2-((2-(4,5-dihydro-1h-imidazol-2-yl)ethyl)amino)ethanethiol dihydrogen phosphate lithium salt

Structural Information

Molecular Formula
C7H16N3O3PS
SMILES
C1CN=C(N1)CCNCCSP(=O)(O)O
InChI
InChI=1S/C7H16N3O3PS/c11-14(12,13)15-6-5-8-2-1-7-9-3-4-10-7/h8H,1-6H2,(H,9,10)(H2,11,12,13)
InChIKey
GEGKHPBGJLYTEE-UHFFFAOYSA-N
Compound name
2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

253.065 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.07228 153.9
[M+Na]+ 276.05422 158.3
[M-H]- 252.05772 149.0
[M+NH4]+ 271.09882 168.3
[M+K]+ 292.02816 155.1
[M+H-H2O]+ 236.06226 144.7
[M+HCOO]- 298.06320 171.7
[M+CH3COO]- 312.07885 184.9
[M+Na-2H]- 274.03967 153.2
[M]+ 253.06445 152.9
[M]- 253.06555 152.9
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.