CID 5702437

208663-08-5

Structural Information

Molecular Formula

C₁₁H₁₀ClNO₃

SMILES

CC1=C(C=C(C=C1)Cl)NC(=O)/C=C\C(=O)O

InChI

InChI=1S/C11H10ClNO3/c1-7-2-3-8(12)6-9(7)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4-

InChIKey

KFLFGXYJSLVOCF-PLNGDYQASA-N

Compound name

(Z)-4-(5-chloro-2-methylanilino)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 239.03493 Da
Monoisotopic Mass: 1.6
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]+	240.042206	149.2
[M+Na]+	262.024148	157.5
[M-H]-	238.027654	151.8
[M+NH4]+	257.068753	166.9
[M+K]+	277.998088	153.0
[M+H-H2O]+	222.032190	144.4
[M+HCOO]-	284.033131	167.5
[M+CH3COO]-	298.048781	189.8
[M+Na-2H]-	260.009596	151.9
[M]+	239.03438142	150.9
[M]-	239.03547858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe