CID 3080357

Propanamide, n-(1,1-dimethylethyl)-3-((2-(phosphonothio)ethyl)amino)-, lithium salt, hydrate (2:4:1)

Structural Information

Molecular Formula
C9H21N2O4PS
SMILES
CC(C)(C)NC(=O)CCNCCSP(=O)(O)O
InChI
InChI=1S/C9H21N2O4PS/c1-9(2,3)11-8(12)4-5-10-6-7-17-16(13,14)15/h10H,4-7H2,1-3H3,(H,11,12)(H2,13,14,15)
InChIKey
CYQRNPBQRYVWBA-UHFFFAOYSA-N
Compound name
2-[[3-(tert-butylamino)-3-oxopropyl]amino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.09598 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.103256 166.0
[M+Na]+ 307.085198 169.0
[M-H]- 283.088704 161.6
[M+NH4]+ 302.129803 180.6
[M+K]+ 323.059138 166.9
[M+H-H2O]+ 267.093240 157.9
[M+HCOO]- 329.094181 184.9
[M+CH3COO]- 343.109831 198.4
[M+Na-2H]- 305.070646 166.0
[M]+ 284.09543142 168.4
[M]- 284.09652858 168.4
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.