CID 5277470

Chembl384559

Structural Information

Molecular Formula
C7H10Br2N2O6P2
SMILES
CC1=NC(=C(C=C1Br)Br)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C7H10Br2N2O6P2/c1-3-4(8)2-5(9)6(10-3)11-7(18(12,13)14)19(15,16)17/h2,7H,1H3,(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKey
LWEGNLZHTHVUCA-UHFFFAOYSA-N
Compound name
[[(3,5-dibromo-6-methylpyridin-2-yl)amino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

437.8381 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.84538 194.6
[M+Na]+ 460.82732 202.2
[M-H]- 436.83082 194.0
[M+NH4]+ 455.87192 205.5
[M+K]+ 476.80126 185.9
[M+H-H2O]+ 420.83536 196.0
[M+HCOO]- 482.83630 210.1
[M+CH3COO]- 496.85195 217.2
[M+Na-2H]- 458.81277 193.6
[M]+ 437.83755 226.2
[M]- 437.83865 226.2
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

No patent data available for this compound.