CID 12052442

Methyl 5-chloro-2-cyanobenzoate

Structural Information

Molecular Formula

C₉H₆ClNO₂

SMILES

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

InChI

InChI=1S/C9H6ClNO2/c1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-4H,1H3

InChIKey

RGFRWPAIDRIKSH-UHFFFAOYSA-N

Compound name

methyl 5-chloro-2-cyanobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 195.00871 Da
Monoisotopic Mass: 3.1
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]+	196.01599	135.5
[M+Na]+	217.99793	148.7
[M+NH4]+	213.04253	140.6
[M+K]+	233.97187	139.5
[M-H]-	194.00143	130.1
[M+Na-2H]-	215.98338	139.9
[M]+	195.00816	135.3
[M]-	195.00926	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe