CID 16413708

59652-96-9

Structural Information

Molecular Formula

C₁₀H₈BrNO₃

SMILES

C1=CC(=CC(=C1)Br)NC(=O)/C=C\C(=O)O

InChI

InChI=1S/C10H8BrNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-6H,(H,12,13)(H,14,15)/b5-4-

InChIKey

ACABGZCLDYKQMC-PLNGDYQASA-N

Compound name

(Z)-4-(3-bromoanilino)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 268.96875 Da
Monoisotopic Mass: 2.1
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]+	269.97603	148.6
[M+Na]+	291.95797	149.7
[M+NH4]+	287.00257	151.4
[M+K]+	307.93191	151.1
[M-H]-	267.96147	147.6
[M+Na-2H]-	289.94342	150.3
[M]+	268.96820	146.9
[M]-	268.96930	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe