CID 45051454

853356-03-3

Structural Information

Molecular Formula

C₁₅H₁₂ClNO₄

SMILES

C1=CC=C(C(=C1)C2=CC=C(O2)/C=C/C(=O)NCC(=O)O)Cl

InChI

InChI=1S/C15H12ClNO4/c16-12-4-2-1-3-11(12)13-7-5-10(21-13)6-8-14(18)17-9-15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)/b8-6+

InChIKey

NBLOEAIYJIJLGI-SOFGYWHQSA-N

Compound name

2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 305.04547 Da
Monoisotopic Mass: 2.6
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]+	306.052746	169.0
[M+Na]+	328.034688	176.6
[M-H]-	304.038194	175.4
[M+NH4]+	323.079293	184.1
[M+K]+	344.008628	172.3
[M+H-H2O]+	288.042730	162.9
[M+HCOO]-	350.043671	187.3
[M+CH3COO]-	364.059321	199.8
[M+Na-2H]-	326.020136	170.6
[M]+	305.04492142	172.5
[M]-	305.04601858	172.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.