CID 3016778

Schembl11364976

Structural Information

Molecular Formula

C₁₄H₁₇NO₄

SMILES

CC(=CC(=O)OC)NCC1=CC=CC=C1CC(=O)O

InChI

InChI=1S/C14H17NO4/c1-10(7-14(18)19-2)15-9-12-6-4-3-5-11(12)8-13(16)17/h3-7,15H,8-9H2,1-2H3,(H,16,17)

InChIKey

FQJRZAMIQLLGSU-UHFFFAOYSA-N

Compound name

2-[2-[[(4-methoxy-4-oxobut-2-en-2-yl)amino]methyl]phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 263.11575 Da
Monoisotopic Mass: 2.2
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]+	264.123026	160.7
[M+Na]+	286.104968	165.6
[M-H]-	262.108474	162.6
[M+NH4]+	281.149573	176.1
[M+K]+	302.078908	163.5
[M+H-H2O]+	246.113010	153.9
[M+HCOO]-	308.113951	181.6
[M+CH3COO]-	322.129601	196.9
[M+Na-2H]-	284.090416	161.7
[M]+	263.11520142	161.8
[M]-	263.11629858	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe