CID 114106

63717-21-5

Structural Information

Molecular Formula
C5H11N2O3PS
SMILES
C(CNCCSP(=O)(O)O)C#N
InChI
InChI=1S/C5H11N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1,3-5H2,(H2,8,9,10)
InChIKey
RBMDTWOUDUNLJW-UHFFFAOYSA-N
Compound name
2-(2-cyanoethylamino)ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.0228 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.03008 140.9
[M+Na]+ 233.01202 148.2
[M-H]- 209.01552 138.7
[M+NH4]+ 228.05662 157.3
[M+K]+ 248.98596 147.4
[M+H-H2O]+ 193.02006 127.6
[M+HCOO]- 255.02100 159.0
[M+CH3COO]- 269.03665 193.6
[M+Na-2H]- 230.99747 142.6
[M]+ 210.02225 138.4
[M]- 210.02335 138.4
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.