CID 42940263

Propan-2-yl 4-(2-chloropropanamido)benzoate

Structural Information

Molecular Formula

C₁₃H₁₆ClNO₃

SMILES

CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)C(C)Cl

InChI

InChI=1S/C13H16ClNO3/c1-8(2)18-13(17)10-4-6-11(7-5-10)15-12(16)9(3)14/h4-9H,1-3H3,(H,15,16)

InChIKey

BCJPDLJPGGMXIB-UHFFFAOYSA-N

Compound name

propan-2-yl 4-(2-chloropropanoylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.08188 Da
Monoisotopic Mass: 2.8
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]+	270.089156	159.3
[M+Na]+	292.071098	165.5
[M-H]-	268.074604	162.8
[M+NH4]+	287.115703	176.2
[M+K]+	308.045038	163.0
[M+H-H2O]+	252.079140	153.9
[M+HCOO]-	314.080081	176.3
[M+CH3COO]-	328.095731	199.7
[M+Na-2H]-	290.056546	159.7
[M]+	269.08133142	162.8
[M]-	269.08242858	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.