CID 58963003

Methyl 3-carbamoyl-5-chlorobenzoate

Structural Information

Molecular Formula

C₉H₈ClNO₃

SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)N)Cl

InChI

InChI=1S/C9H8ClNO3/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3,(H2,11,12)

InChIKey

YWHGADDUZRJHSF-UHFFFAOYSA-N

Compound name

methyl 3-carbamoyl-5-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 213.01927 Da
Monoisotopic Mass: 1.7
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]+	214.02655	141.2
[M+Na]+	236.00849	153.2
[M+NH4]+	231.05309	148.6
[M+K]+	251.98243	148.4
[M-H]-	212.01199	142.4
[M+Na-2H]-	233.99394	146.6
[M]+	213.01872	143.3
[M]-	213.01982	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe