CID 207698

Brn 2942115

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O₂

SMILES

CCNC(=O)C1=CC(=C(C=C1OCC#C)Cl)N

InChI

InChI=1S/C12H13ClN2O2/c1-3-5-17-11-7-9(13)10(14)6-8(11)12(16)15-4-2/h1,6-7H,4-5,14H2,2H3,(H,15,16)

InChIKey

VBENVVTYDGAFPS-UHFFFAOYSA-N

Compound name

5-amino-4-chloro-N-ethyl-2-prop-2-ynoxybenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.06656 Da
Monoisotopic Mass: 2.3
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]+	253.073836	157.8
[M+Na]+	275.055778	168.2
[M-H]-	251.059284	159.7
[M+NH4]+	270.100383	173.4
[M+K]+	291.029718	162.8
[M+H-H2O]+	235.063820	146.5
[M+HCOO]-	297.064761	172.4
[M+CH3COO]-	311.080411	204.9
[M+Na-2H]-	273.041226	159.0
[M]+	252.06601142	154.4
[M]-	252.06710858	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.