CID 5276531

[[(3-methyl-2-pyridyl)amino]-phosphono-methyl]phosphonic acid

Structural Information

Molecular Formula
C7H12N2O6P2
SMILES
CC1=C(N=CC=C1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C7H12N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKey
NAIJOBGUXRHQJW-UHFFFAOYSA-N
Compound name
[[(3-methylpyridin-2-yl)amino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

22
Patents

282.01706 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.02434 162.5
[M+Na]+ 305.00628 167.4
[M-H]- 281.00978 157.4
[M+NH4]+ 300.05088 174.3
[M+K]+ 320.98022 166.4
[M+H-H2O]+ 265.01432 152.0
[M+HCOO]- 327.01526 188.4
[M+CH3COO]- 341.03091 191.7
[M+Na-2H]- 302.99173 164.0
[M]+ 282.01651 161.5
[M]- 282.01761 161.5
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