CID 3075474

Trisodium 4-((phenylphosphonomethyl)amino)benzoate

Structural Information

Molecular Formula
C14H14NO5P
SMILES
C1=CC=C(C=C1)N(CP(=O)(O)O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H14NO5P/c16-14(17)11-6-8-13(9-7-11)15(10-21(18,19)20)12-4-2-1-3-5-12/h1-9H,10H2,(H,16,17)(H2,18,19,20)
InChIKey
VRTWDQNZPFOURR-UHFFFAOYSA-N
Compound name
4-[N-(phosphonomethyl)anilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.06097 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.06825 167.6
[M+Na]+ 330.05019 172.2
[M-H]- 306.05369 170.4
[M+NH4]+ 325.09479 180.2
[M+K]+ 346.02413 170.2
[M+H-H2O]+ 290.05823 157.8
[M+HCOO]- 352.05917 192.6
[M+CH3COO]- 366.07482 201.3
[M+Na-2H]- 328.03564 169.2
[M]+ 307.06042 167.4
[M]- 307.06152 167.4
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

No patent data available for this compound.