CID 406077

[(cyclobutylamino)-phosphono-methyl]phosphonic acid

Structural Information

Molecular Formula
C5H13NO6P2
SMILES
C1CC(C1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C5H13NO6P2/c7-13(8,9)5(14(10,11)12)6-4-2-1-3-4/h4-6H,1-3H2,(H2,7,8,9)(H2,10,11,12)
InChIKey
UNLQCNUHOMXEEC-UHFFFAOYSA-N
Compound name
[(cyclobutylamino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

245.0218 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.02908 158.6
[M+Na]+ 268.01102 160.0
[M-H]- 244.01452 153.8
[M+NH4]+ 263.05562 166.4
[M+K]+ 283.98496 162.9
[M+H-H2O]+ 228.01906 143.6
[M+HCOO]- 290.02000 182.5
[M+CH3COO]- 304.03565 187.4
[M+Na-2H]- 265.99647 158.2
[M]+ 245.02125 164.3
[M]- 245.02235 164.3
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