CID 405381

Chembl100483

Structural Information

Molecular Formula
C6H9BrN2O6P2
SMILES
C1=CC(=NC=C1Br)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C6H9BrN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKey
QMTRPEYMFKONLX-UHFFFAOYSA-N
Compound name
[[(5-bromopyridin-2-yl)amino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

345.91193 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.91921 179.8
[M+Na]+ 368.90115 187.6
[M-H]- 344.90465 177.3
[M+NH4]+ 363.94575 192.5
[M+K]+ 384.87509 176.8
[M+H-H2O]+ 328.90919 174.0
[M+HCOO]- 390.91013 202.3
[M+CH3COO]- 404.92578 198.1
[M+Na-2H]- 366.88660 181.3
[M]+ 345.91138 196.0
[M]- 345.91248 196.0
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