CID 5276518

[2-(1-isoquinolyl)-1-phosphono-ethyl]phosphonic acid

Structural Information

Molecular Formula
C11H13NO6P2
SMILES
C1=CC=C2C(=C1)C=CN=C2CC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C11H13NO6P2/c13-19(14,15)11(20(16,17)18)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6,11H,7H2,(H2,13,14,15)(H2,16,17,18)
InChIKey
CHWYKKOBXQSIFR-UHFFFAOYSA-N
Compound name
(2-isoquinolin-1-yl-1-phosphonoethyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.02182 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.02910 172.7
[M+Na]+ 340.01104 178.0
[M-H]- 316.01454 168.2
[M+NH4]+ 335.05564 184.3
[M+K]+ 355.98498 175.8
[M+H-H2O]+ 300.01908 162.1
[M+HCOO]- 362.02002 196.0
[M+CH3COO]- 376.03567 196.1
[M+Na-2H]- 337.99649 174.9
[M]+ 317.02127 172.6
[M]- 317.02237 172.6
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.