CID 236041

Rd3-0197

Structural Information

Molecular Formula
C16H14N4O6
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C=NCCN=CC2=C(C=CC(=C2)[N+](=O)[O-])O)O
InChI
InChI=1S/C16H14N4O6/c21-15-3-1-13(19(23)24)7-11(15)9-17-5-6-18-10-12-8-14(20(25)26)2-4-16(12)22/h1-4,7-10,21-22H,5-6H2
InChIKey
YLTXOGYEOSBKDA-UHFFFAOYSA-N
Compound name
2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

358.09134 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09862 179.2
[M+Na]+ 381.08056 182.8
[M-H]- 357.08406 185.6
[M+NH4]+ 376.12516 188.7
[M+K]+ 397.05450 171.3
[M+H-H2O]+ 341.08860 178.5
[M+HCOO]- 403.08954 206.1
[M+CH3COO]- 417.10519 206.5
[M+Na-2H]- 379.06601 187.0
[M]+ 358.09079 177.0
[M]- 358.09189 177.0
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