CID 446323

Bcx-140

Structural Information

Molecular Formula

C₁₀H₁₂N₄O₃

SMILES

CC(=O)NC1=C(C=C(C=C1)C(=O)O)N=C(N)N

InChI

InChI=1S/C10H12N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)

InChIKey

UDQJOWCVSMIZJP-UHFFFAOYSA-N

Compound name

4-acetamido-3-(diaminomethylideneamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 70
Patents: 236.09094 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]+	237.09822	152.7
[M+Na]+	259.08016	159.0
[M+NH4]+	254.12476	157.2
[M+K]+	275.05410	156.9
[M-H]-	235.08366	153.6
[M+Na-2H]-	257.06561	155.4
[M]+	236.09039	153.0
[M]-	236.09149	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe