CID 3080351

Propanimidamide, n-methyl-3-((2-(phosphonothio)ethyl)amino)-, hydrate (1:3)

Structural Information

Molecular Formula
C6H16N3O3PS
SMILES
CN=C(CCNCCSP(=O)(O)O)N
InChI
InChI=1S/C6H16N3O3PS/c1-8-6(7)2-3-9-4-5-14-13(10,11)12/h9H,2-5H2,1H3,(H2,7,8)(H2,10,11,12)
InChIKey
MOZLCQZOHUQWBQ-UHFFFAOYSA-N
Compound name
2-[(3-amino-3-methyliminopropyl)amino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

241.065 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.07228 150.9
[M+Na]+ 264.05422 154.5
[M-H]- 240.05772 147.5
[M+NH4]+ 259.09882 167.1
[M+K]+ 280.02816 152.4
[M+H-H2O]+ 224.06226 142.0
[M+HCOO]- 286.06320 173.7
[M+CH3COO]- 300.07885 194.6
[M+Na-2H]- 262.03967 150.6
[M]+ 241.06445 151.3
[M]- 241.06555 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe