CID 58379996

Methyl 3-formyl-4-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

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

InChIKey

FJELDMMWQUQGRQ-UHFFFAOYSA-N

Compound name

methyl 3-formyl-4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 178.06299 Da
Monoisotopic Mass: 1.6
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	136.0
[M+Na]+	201.05221	149.0
[M+NH4]+	196.09681	143.8
[M+K]+	217.02615	143.2
[M-H]-	177.05571	137.3
[M+Na-2H]-	199.03766	142.2
[M]+	178.06244	138.1
[M]-	178.06354	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe