CID 406062

[phosphono(thiomorpholino)methyl]phosphonic acid

Structural Information

Molecular Formula
C5H13NO6P2S
SMILES
C1CSCCN1C(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C5H13NO6P2S/c7-13(8,9)5(14(10,11)12)6-1-3-15-4-2-6/h5H,1-4H2,(H2,7,8,9)(H2,10,11,12)
InChIKey
RZULBGMWKROXRP-UHFFFAOYSA-N
Compound name
[phosphono(thiomorpholin-4-yl)methyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

39
Patents

276.9939 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.00118 154.6
[M+Na]+ 299.98312 157.1
[M-H]- 275.98662 148.1
[M+NH4]+ 295.02772 167.0
[M+K]+ 315.95706 155.9
[M+H-H2O]+ 259.99116 144.7
[M+HCOO]- 321.99210 172.0
[M+CH3COO]- 336.00775 184.0
[M+Na-2H]- 297.96857 153.2
[M]+ 276.99335 151.3
[M]- 276.99445 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe