CID 21198650

Schembl158309

Structural Information

Molecular Formula

C₈H₉N₃O₂

SMILES

C1=CC=C(C=C1)C(=O)ON=C(N)N

InChI

InChI=1S/C8H9N3O2/c9-8(10)11-13-7(12)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11)

InChIKey

RZODRRUCWKRPOB-UHFFFAOYSA-N

Compound name

(diaminomethylideneamino) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 199
Patents: 179.06947 Da
Monoisotopic Mass: 0.6
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]+	180.076746	136.3
[M+Na]+	202.058688	142.1
[M-H]-	178.062194	140.5
[M+NH4]+	197.103293	155.2
[M+K]+	218.032628	141.4
[M+H-H2O]+	162.066730	129.2
[M+HCOO]-	224.067671	163.4
[M+CH3COO]-	238.083321	187.3
[M+Na-2H]-	200.044136	141.8
[M]+	179.06892142	133.4
[M]-	179.07001858	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe