CID 5277490

Chembl450938

Structural Information

Molecular Formula

C₇H₁₀N₂O₈P₂

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])NC(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C7H10N2O8P2/c10-9(11)6-3-1-2-5(4-6)8-7(18(12,13)14)19(15,16)17/h1-4,7-8H,(H2,12,13,14)(H2,15,16,17)

InChIKey

VPXZTOOBAWPNGR-UHFFFAOYSA-N

Compound name

[(3-nitroanilino)-phosphonomethyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 4
Patents: 311.99124 Da
Monoisotopic Mass: -1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	312.99852	156.3
[M+Na]+	334.98046	159.8
[M-H]-	310.98396	153.0
[M+NH4]+	330.02506	165.7
[M+K]+	350.95440	155.4
[M+H-H2O]+	294.98850	151.1
[M+HCOO]-	356.98944	183.3
[M+CH3COO]-	371.00509	188.8
[M+Na-2H]-	332.96591	163.4
[M]+	311.99069	153.6
[M]-	311.99179	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe