CID 106846

67827-62-7

Structural Information

Molecular Formula
C22H22ClN5O8
SMILES
C1=CC=C2C(=C1)C(=CC=C2N(CC(CO)O)CC(CO)O)N=NC3=C(C=C(C=C3Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C22H22ClN5O8/c23-18-7-13(27(33)34)8-21(28(35)36)22(18)25-24-19-5-6-20(17-4-2-1-3-16(17)19)26(9-14(31)11-29)10-15(32)12-30/h1-8,14-15,29-32H,9-12H2
InChIKey
AIPKWLSKNQFYJL-UHFFFAOYSA-N
Compound name
3-[[4-[(2-chloro-4,6-dinitrophenyl)diazenyl]naphthalen-1-yl]-(2,3-dihydroxypropyl)amino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.11566 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.12294 210.9
[M+Na]+ 542.10488 209.7
[M-H]- 518.10838 215.4
[M+NH4]+ 537.14948 213.8
[M+K]+ 558.07882 200.1
[M+H-H2O]+ 502.11292 210.4
[M+HCOO]- 564.11386 227.6
[M+CH3COO]- 578.12951 236.6
[M+Na-2H]- 540.09033 216.6
[M]+ 519.11511 211.4
[M]- 519.11621 211.4
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.