CID 3051183

Sodium hydrogen s-((n-cyclooctylmethylamidino)methyl) phosphorothioate hydrate (4:4:5)

Structural Information

Molecular Formula
C11H23N2O3PS
SMILES
C1CCCC(CCC1)CN=C(CSP(=O)(O)O)N
InChI
InChI=1S/C11H23N2O3PS/c12-11(9-18-17(14,15)16)13-8-10-6-4-2-1-3-5-7-10/h10H,1-9H2,(H2,12,13)(H2,14,15,16)
InChIKey
BBTBDJRZHGMEHX-UHFFFAOYSA-N
Compound name
[2-amino-2-(cyclooctylmethylimino)ethyl]sulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1167 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12398 155.1
[M+Na]+ 317.10592 157.6
[M-H]- 293.10942 155.0
[M+NH4]+ 312.15052 161.7
[M+K]+ 333.07986 157.5
[M+H-H2O]+ 277.11396 150.4
[M+HCOO]- 339.11490 163.2
[M+CH3COO]- 353.13055 229.7
[M+Na-2H]- 315.09137 152.7
[M]+ 294.11615 153.3
[M]- 294.11725 153.3
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.