CID 127139

Ono-3307

Structural Information

Molecular Formula

C₁₄H₁₄N₄O₄S

SMILES

C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)S(=O)(=O)N)N=C(N)N

InChI

InChI=1S/C14H14N4O4S/c15-14(16)18-10-3-1-9(2-4-10)13(19)22-11-5-7-12(8-6-11)23(17,20)21/h1-8H,(H4,15,16,18)(H2,17,20,21)

InChIKey

YFUQTMNUQVFBBS-UHFFFAOYSA-N

Compound name

(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 30
Patents: 334.07358 Da
Monoisotopic Mass: 0.4
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]+	335.08086	172.5
[M+Na]+	357.06280	180.0
[M+NH4]+	352.10740	177.1
[M+K]+	373.03674	175.5
[M-H]-	333.06630	175.5
[M+Na-2H]-	355.04825	178.3
[M]+	334.07303	174.3
[M]-	334.07413	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe