CID 64485

Phosphorothioic acid, s-((n-(3-methyl-1-adamantyl)methyl)amidino)methyl ester, monosodium salt

Structural Information

Molecular Formula
C14H25N2O3PS
SMILES
CC12CC3CC(C1)CC(C3)(C2)CN=C(CSP(=O)(O)O)N
InChI
InChI=1S/C14H25N2O3PS/c1-13-3-10-2-11(4-13)6-14(5-10,8-13)9-16-12(15)7-21-20(17,18)19/h10-11H,2-9H2,1H3,(H2,15,16)(H2,17,18,19)
InChIKey
UVNNSDYVOWOZAP-UHFFFAOYSA-N
Compound name
[2-amino-2-[(3-methyl-1-adamantyl)methylimino]ethyl]sulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.13235 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13963 174.9
[M+Na]+ 355.12157 174.5
[M-H]- 331.12507 165.2
[M+NH4]+ 350.16617 196.5
[M+K]+ 371.09551 172.5
[M+H-H2O]+ 315.12961 168.5
[M+HCOO]- 377.13055 179.6
[M+CH3COO]- 391.14620 215.5
[M+Na-2H]- 353.10702 183.6
[M]+ 332.13180 177.3
[M]- 332.13290 177.3
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.