CID 12912

Brn 0667424

Structural Information

Molecular Formula

C₁₄H₁₁N₃O₃

SMILES

C1=CC=C(C=C1)C(=O)NNC2=CC=C(C=CC2=O)N=O

InChI

InChI=1S/C14H11N3O3/c18-13-9-7-11(17-20)6-8-12(13)15-16-14(19)10-4-2-1-3-5-10/h1-9H,(H,15,18)(H,16,19)

InChIKey

FYVMVDFXQYNRKM-UHFFFAOYSA-N

Compound name

N'-(4-nitroso-7-oxocyclohepta-1,3,5-trien-1-yl)benzohydrazide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.08005 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.087326	158.7
[M+Na]+	292.069268	163.7
[M-H]-	268.072774	168.1
[M+NH4]+	287.113873	173.4
[M+K]+	308.043208	167.3
[M+H-H2O]+	252.077310	150.9
[M+HCOO]-	314.078251	186.6
[M+CH3COO]-	328.093901	206.2
[M+Na-2H]-	290.054716	165.0
[M]+	269.07950142	156.6
[M]-	269.08059858	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.