CID 406058

[phosphono-(3-pyridylamino)methyl]phosphonic acid

Structural Information

Molecular Formula
C6H10N2O6P2
SMILES
C1=CC(=CN=C1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C6H10N2O6P2/c9-15(10,11)6(16(12,13)14)8-5-2-1-3-7-4-5/h1-4,6,8H,(H2,9,10,11)(H2,12,13,14)
InChIKey
IFOAJHQSAXHBDS-UHFFFAOYSA-N
Compound name
[phosphono-(pyridin-3-ylamino)methyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

34
Patents

268.0014 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.00868 157.9
[M+Na]+ 290.99062 162.3
[M-H]- 266.99412 152.5
[M+NH4]+ 286.03522 169.9
[M+K]+ 306.96456 161.4
[M+H-H2O]+ 250.99866 147.3
[M+HCOO]- 312.99960 184.1
[M+CH3COO]- 327.01525 187.4
[M+Na-2H]- 288.97607 160.5
[M]+ 268.00085 156.1
[M]- 268.00195 156.1
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