CID 7175

Propylparaben

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

CCCOC(=O)C1=CC=C(C=C1)O

InChI

InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

InChIKey

QELSKZZBTMNZEB-UHFFFAOYSA-N

Compound name

propyl 4-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 612
References: 29748
Patents: 180.07864 Da
Monoisotopic Mass: 3.0
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]+	181.085916	137.2
[M+Na]+	203.067858	144.8
[M-H]-	179.071364	139.7
[M+NH4]+	198.112463	156.8
[M+K]+	219.041798	143.2
[M+H-H2O]+	163.075900	131.7
[M+HCOO]-	225.076841	159.9
[M+CH3COO]-	239.092491	178.2
[M+Na-2H]-	201.053306	142.5
[M]+	180.07809142	139.0
[M]-	180.07918858	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe