CID 116071

S-2-((2-octylaminoethyl)amino)ethyl dihydrogen phosphorothioate dihydrate

Structural Information

Molecular Formula
C12H29N2O3PS
SMILES
CCCCCCCCNCCNCCSP(=O)(O)O
InChI
InChI=1S/C12H29N2O3PS/c1-2-3-4-5-6-7-8-13-9-10-14-11-12-19-18(15,16)17/h13-14H,2-12H2,1H3,(H2,15,16,17)
InChIKey
MMNCWQKCQUAABB-UHFFFAOYSA-N
Compound name
2-[2-(octylamino)ethylamino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.16367 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17095 175.2
[M+Na]+ 335.15289 176.7
[M-H]- 311.15639 169.9
[M+NH4]+ 330.19749 188.7
[M+K]+ 351.12683 172.8
[M+H-H2O]+ 295.16093 165.9
[M+HCOO]- 357.16187 195.2
[M+CH3COO]- 371.17752 206.4
[M+Na-2H]- 333.13834 173.5
[M]+ 312.16312 179.4
[M]- 312.16422 179.4
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.