CID 216056

2-(2-bornylamino)ethanethiol monosodium phosphate (ester) hydrate

Structural Information

Molecular Formula
C12H24NO3PS
SMILES
CC1(C2CCC1(C(C2)NCCSP(=O)(O)O)C)C
InChI
InChI=1S/C12H24NO3PS/c1-11(2)9-4-5-12(11,3)10(8-9)13-6-7-18-17(14,15)16/h9-10,13H,4-8H2,1-3H3,(H2,14,15,16)
InChIKey
PLCJYOIDNUPXIX-UHFFFAOYSA-N
Compound name
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.12146 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.12874 164.8
[M+Na]+ 316.11068 170.9
[M-H]- 292.11418 163.3
[M+NH4]+ 311.15528 188.9
[M+K]+ 332.08462 167.9
[M+H-H2O]+ 276.11872 160.9
[M+HCOO]- 338.11966 182.3
[M+CH3COO]- 352.13531 198.2
[M+Na-2H]- 314.09613 166.0
[M]+ 293.12091 167.7
[M]- 293.12201 167.7
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.