CID 25203390

Herbicide 14a

Structural Information

Molecular Formula
C7H12N2O7P2
SMILES
CC1=C(N=CC=C1)NC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C7H12N2O7P2/c1-5-3-2-4-8-6(5)9-7(10,17(11,12)13)18(14,15)16/h2-4,10H,1H3,(H,8,9)(H2,11,12,13)(H2,14,15,16)
InChIKey
IIPGOSOKXUSLRB-UHFFFAOYSA-N
Compound name
[hydroxy-[(3-methylpyridin-2-yl)amino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

298.01196 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.01924 166.8
[M+Na]+ 321.00118 171.4
[M-H]- 297.00468 160.4
[M+NH4]+ 316.04578 177.1
[M+K]+ 336.97512 170.4
[M+H-H2O]+ 281.00922 156.7
[M+HCOO]- 343.01016 190.5
[M+CH3COO]- 357.02581 191.8
[M+Na-2H]- 318.98663 171.0
[M]+ 298.01141 165.2
[M]- 298.01251 165.2
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