CID 158977

69828-87-1

Structural Information

Molecular Formula
C19H16ClN5O6
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C(C=C3Cl)[N+](=O)[O-])[N+](=O)[O-])NCC(CO)O
InChI
InChI=1S/C19H16ClN5O6/c20-15-7-11(24(28)29)8-18(25(30)31)19(15)23-22-17-6-5-16(21-9-12(27)10-26)13-3-1-2-4-14(13)17/h1-8,12,21,26-27H,9-10H2
InChIKey
XDBOSNLBUUIWCY-UHFFFAOYSA-N
Compound name
3-[[4-[(2-chloro-4,6-dinitrophenyl)diazenyl]naphthalen-1-yl]amino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

445.07892 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.08620 200.1
[M+Na]+ 468.06814 212.7
[M+NH4]+ 463.11274 205.5
[M+K]+ 484.04208 211.1
[M-H]- 444.07164 207.3
[M+Na-2H]- 466.05359 205.6
[M]+ 445.07837 203.7
[M]- 445.07947 203.7
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.