CID 90532

Monohexyl phthalate

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

CCCCCCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C14H18O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)

InChIKey

XOSNGXNHDRYFEF-UHFFFAOYSA-N

Compound name

2-hexoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 930
Patents: 250.12051 Da
Monoisotopic Mass: 4.2
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]+	251.12779	157.6
[M+Na]+	273.10973	163.3
[M-H]-	249.11323	159.3
[M+NH4]+	268.15433	173.9
[M+K]+	289.08367	161.2
[M+H-H2O]+	233.11777	151.1
[M+HCOO]-	295.11871	178.3
[M+CH3COO]-	309.13436	192.3
[M+Na-2H]-	271.09518	159.5
[M]+	250.11996	160.8
[M]-	250.12106	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe