CID 496703

[[(2z)-2-(1-adamantylimino)-4-methyl-thiazol-3-yl]-phosphono-methyl]phosphonic acid

Structural Information

Molecular Formula
C15H24N2O6P2S
SMILES
CC1=CSC(=NC23CC4CC(C2)CC(C4)C3)N1C(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C15H24N2O6P2S/c1-9-8-26-13(17(9)14(24(18,19)20)25(21,22)23)16-15-5-10-2-11(6-15)4-12(3-10)7-15/h8,10-12,14H,2-7H2,1H3,(H2,18,19,20)(H2,21,22,23)
InChIKey
YQASCFJSYAVTGS-UHFFFAOYSA-N
Compound name
[[2-(1-adamantylimino)-4-methyl-1,3-thiazol-3-yl]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.08304 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.09032 188.1
[M+Na]+ 445.07226 186.9
[M-H]- 421.07576 178.0
[M+NH4]+ 440.11686 204.0
[M+K]+ 461.04620 187.0
[M+H-H2O]+ 405.08030 180.6
[M+HCOO]- 467.08124 194.6
[M+CH3COO]- 481.09689 224.2
[M+Na-2H]- 443.05771 194.6
[M]+ 422.08249 191.5
[M]- 422.08359 191.5
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.