CID 67134

121-23-3

Structural Information

Molecular Formula

C₁₃H₁₃N₃O

SMILES

CC1=CC(=C(C=C1N)N)N=C2C=CC(=O)C=C2

InChI

InChI=1S/C13H13N3O/c1-8-6-13(12(15)7-11(8)14)16-9-2-4-10(17)5-3-9/h2-7H,14-15H2,1H3

InChIKey

HAXAVAPYQCRUSA-UHFFFAOYSA-N

Compound name

4-(2,4-diamino-5-methylphenyl)iminocyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 227.10587 Da
Monoisotopic Mass: 0.9
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]+	228.113146	150.2
[M+Na]+	250.095088	158.6
[M-H]-	226.098594	158.2
[M+NH4]+	245.139693	168.1
[M+K]+	266.069028	154.6
[M+H-H2O]+	210.103130	142.6
[M+HCOO]-	272.104071	177.4
[M+CH3COO]-	286.119721	200.1
[M+Na-2H]-	248.080536	154.4
[M]+	227.10532142	146.9
[M]-	227.10641858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe