CID 19700886

Methyl 5-formyl-2-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC1=C(C=C(C=C1)C=O)C(=O)OC

InChI

InChI=1S/C10H10O3/c1-7-3-4-8(6-11)5-9(7)10(12)13-2/h3-6H,1-2H3

InChIKey

MIIQLLBCEKFYBZ-UHFFFAOYSA-N

Compound name

methyl 5-formyl-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 178.06299 Da
Monoisotopic Mass: 2.2
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]+	179.07027	133.8
[M+Na]+	201.05221	143.1
[M-H]-	177.05571	138.2
[M+NH4]+	196.09681	154.5
[M+K]+	217.02615	141.9
[M+H-H2O]+	161.06025	128.5
[M+HCOO]-	223.06119	158.3
[M+CH3COO]-	237.07684	181.1
[M+Na-2H]-	199.03766	139.1
[M]+	178.06244	137.2
[M]-	178.06354	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe