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

Adduct m/z Predicted CCS (Ų)
[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
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.