CID 136023837

Einecs 280-930-3

Structural Information

Molecular Formula
C19H12ClN5O6
SMILES
C1=CC(=C(C=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)C=NC3=C(C=CC(=C3)[N+](=O)[O-])O)O
InChI
InChI=1S/C19H12ClN5O6/c20-15-8-13(24(28)29)2-4-16(15)23-22-12-1-5-18(26)11(7-12)10-21-17-9-14(25(30)31)3-6-19(17)27/h1-10,26-27H
InChIKey
NRMNFFNTYYVXDN-UHFFFAOYSA-N
Compound name
4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(2-hydroxy-5-nitrophenyl)iminomethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

441.0476 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.05488 201.2
[M+Na]+ 464.03682 204.8
[M-H]- 440.04032 211.3
[M+NH4]+ 459.08142 207.8
[M+K]+ 480.01076 192.7
[M+H-H2O]+ 424.04486 199.3
[M+HCOO]- 486.04580 225.4
[M+CH3COO]- 500.06145 224.7
[M+Na-2H]- 462.02227 208.6
[M]+ 441.04705 201.5
[M]- 441.04815 201.5
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

patents stripe