CID 5052387

Mrs2159

Structural Information

Molecular Formula
C15H14N3O8P
SMILES
CC1=C(C(=C(C(=N1)N=NC2=CC=C(C=C2)C(=O)O)COP(=O)(O)O)C=O)O
InChI
InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)
InChIKey
NPBWMMRUXMTIRC-UHFFFAOYSA-N
Compound name
4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

21
Patents

395.05185 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.05913 182.9
[M+Na]+ 418.04107 189.3
[M-H]- 394.04457 185.5
[M+NH4]+ 413.08567 190.8
[M+K]+ 434.01501 188.4
[M+H-H2O]+ 378.04911 171.6
[M+HCOO]- 440.05005 208.9
[M+CH3COO]- 454.06570 222.0
[M+Na-2H]- 416.02652 184.4
[M]+ 395.05130 187.5
[M]- 395.05240 187.5
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