CID 136573254

2249001-39-4

Structural Information

Molecular Formula

C₁₃H₁₄ClNO₂

SMILES

CC1=C(C=CC=C1Cl)CN(CC#C)CC(=O)O

InChI

InChI=1S/C13H14ClNO2/c1-3-7-15(9-13(16)17)8-11-5-4-6-12(14)10(11)2/h1,4-6H,7-9H2,2H3,(H,16,17)

InChIKey

VTDRVQZMVWLRDK-UHFFFAOYSA-N

Compound name

2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.0713 Da
Monoisotopic Mass: 0.2
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]+	252.078576	156.1
[M+Na]+	274.060518	166.0
[M-H]-	250.064024	158.2
[M+NH4]+	269.105123	172.0
[M+K]+	290.034458	160.7
[M+H-H2O]+	234.068560	144.9
[M+HCOO]-	296.069501	169.3
[M+CH3COO]-	310.085151	203.9
[M+Na-2H]-	272.045966	157.4
[M]+	251.07075142	154.0
[M]-	251.07184858	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.