CID 109525

Einecs 268-671-4

Structural Information

Molecular Formula
C19H18N3O8PS
SMILES
CC(=O)CNC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC(=CC=C3)P(=O)(O)O)O
InChI
InChI=1S/C19H18N3O8PS/c1-11(23)10-20-13-6-5-12-7-17(32(28,29)30)18(19(24)16(12)9-13)22-21-14-3-2-4-15(8-14)31(25,26)27/h2-9,20,24H,10H2,1H3,(H2,25,26,27)(H,28,29,30)
InChIKey
LZIWTGZEGDBHHV-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(2-oxopropylamino)-3-[(3-phosphonophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

479.05524 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.06252 198.9
[M+Na]+ 502.04446 203.1
[M-H]- 478.04796 202.4
[M+NH4]+ 497.08906 205.2
[M+K]+ 518.01840 201.1
[M+H-H2O]+ 462.05250 188.0
[M+HCOO]- 524.05344 219.0
[M+CH3COO]- 538.06909 238.2
[M+Na-2H]- 500.02991 203.7
[M]+ 479.05469 202.9
[M]- 479.05579 202.9
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.