CID 15513

Mono-methyl terephthalate

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

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

InChI

InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)

InChIKey

REIDAMBAPLIATC-UHFFFAOYSA-N

Compound name

4-methoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 5205
Patents: 180.04225 Da
Monoisotopic Mass: 1.9
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]+	181.04953	135.6
[M+Na]+	203.03147	146.9
[M+NH4]+	198.07607	142.4
[M+K]+	219.00541	142.9
[M-H]-	179.03497	135.6
[M+Na-2H]-	201.01692	140.8
[M]+	180.04170	136.9
[M]-	180.04280	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe