CID 7456

Methylparaben

Structural Information

Molecular Formula

C₈H₈O₃

SMILES

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

InChI

InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

InChIKey

LXCFILQKKLGQFO-UHFFFAOYSA-N

Compound name

methyl 4-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

11
Annotation Hits: 1001
References: 278160
Patents: 152.04735 Da
Monoisotopic Mass: 2.0
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]+	153.05463	127.8
[M+Na]+	175.03657	136.2
[M-H]-	151.04007	130.7
[M+NH4]+	170.08117	148.4
[M+K]+	191.01051	135.1
[M+H-H2O]+	135.04461	122.7
[M+HCOO]-	197.04555	151.2
[M+CH3COO]-	211.06120	172.1
[M+Na-2H]-	173.02202	134.2
[M]+	152.04680	128.8
[M]-	152.04790	128.8

Literature stripe

literature stripe

Patent stripe

patents stripe