CID 6435660

Crotonamide, 3-chloro-n-vanillyl-

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₃

SMILES

C/C(=C/C(=O)NCC1=CC(=C(C=C1)O)OC)/Cl

InChI

InChI=1S/C12H14ClNO3/c1-8(13)5-12(16)14-7-9-3-4-10(15)11(6-9)17-2/h3-6,15H,7H2,1-2H3,(H,14,16)/b8-5-

InChIKey

ZZMHVRRVQFYAEQ-YVMONPNESA-N

Compound name

(Z)-3-chloro-N-[(4-hydroxy-3-methoxyphenyl)methyl]but-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.06622 Da
Monoisotopic Mass: 1.9
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]+	256.073496	155.1
[M+Na]+	278.055438	162.7
[M-H]-	254.058944	157.5
[M+NH4]+	273.100043	172.3
[M+K]+	294.029378	158.5
[M+H-H2O]+	238.063480	150.0
[M+HCOO]-	300.064421	172.8
[M+CH3COO]-	314.080071	193.6
[M+Na-2H]-	276.040886	157.2
[M]+	255.06567142	157.8
[M]-	255.06676858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.