CID 9858035

15834-10-3

Structural Information

Molecular Formula
C3H12NO10P3
SMILES
C([N+](CP(=O)(O)O)(CP(=O)(O)O)[O-])P(=O)(O)O
InChI
InChI=1S/C3H12NO10P3/c5-4(1-15(6,7)8,2-16(9,10)11)3-17(12,13)14/h1-3H2,(H2,6,7,8)(H2,9,10,11)(H2,12,13,14)
InChIKey
RJDKJZWFJWJOOI-UHFFFAOYSA-N
Compound name
1-phosphono-N,N-bis(phosphonomethyl)methanamine oxide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

420
Patents

314.9674 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.97468 169.7
[M+Na]+ 337.95662 167.1
[M-H]- 313.96012 172.4
[M+NH4]+ 333.00122 167.0
[M+K]+ 353.93056 158.5
[M+H-H2O]+ 297.96466 131.5
[M+HCOO]- 359.96560 187.4
[M+CH3COO]- 373.98125 181.6
[M+Na-2H]- 335.94207 153.5
[M]+ 314.96685 160.5
[M]- 314.96795 160.5
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

patents stripe