CID 5277487

Chembl194800

Structural Information

Molecular Formula
C13H13F2NO6P2
SMILES
C1=CC(=CC(=C1)NC(P(=O)(O)O)P(=O)(O)O)C2=CC(=C(C=C2)F)F
InChI
InChI=1S/C13H13F2NO6P2/c14-11-5-4-9(7-12(11)15)8-2-1-3-10(6-8)16-13(23(17,18)19)24(20,21)22/h1-7,13,16H,(H2,17,18,19)(H2,20,21,22)
InChIKey
XMPAXMHSBKKACC-UHFFFAOYSA-N
Compound name
[[3-(3,4-difluorophenyl)anilino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

379.01862 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.02590 182.8
[M+Na]+ 402.00784 188.1
[M-H]- 378.01134 179.7
[M+NH4]+ 397.05244 191.9
[M+K]+ 417.98178 185.2
[M+H-H2O]+ 362.01588 169.8
[M+HCOO]- 424.01682 207.1
[M+CH3COO]- 438.03247 211.1
[M+Na-2H]- 399.99329 181.4
[M]+ 379.01807 179.3
[M]- 379.01917 179.3
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