CID 5277481

Chembl370662

Structural Information

Molecular Formula
C7H10BrNO6P2
SMILES
C1=CC(=CC(=C1)Br)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C7H10BrNO6P2/c8-5-2-1-3-6(4-5)9-7(16(10,11)12)17(13,14)15/h1-4,7,9H,(H2,10,11,12)(H2,13,14,15)
InChIKey
SYHPXVAOJHTCRU-UHFFFAOYSA-N
Compound name
[(3-bromoanilino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

344.91666 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.92394 182.3
[M+Na]+ 367.90588 190.1
[M-H]- 343.90938 180.9
[M+NH4]+ 362.95048 196.3
[M+K]+ 383.87982 178.9
[M+H-H2O]+ 327.91392 176.9
[M+HCOO]- 389.91486 205.7
[M+CH3COO]- 403.93051 198.3
[M+Na-2H]- 365.89133 183.1
[M]+ 344.91611 198.6
[M]- 344.91721 198.6
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