CID 28816

N-hexyl-o-carboxyphenylcarbonate

Structural Information

Molecular Formula

C₁₄H₁₈O₅

SMILES

CCCCCCOC(=O)OC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C14H18O5/c1-2-3-4-7-10-18-14(17)19-12-9-6-5-8-11(12)13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)

InChIKey

XSIAKDCMDYUKNA-UHFFFAOYSA-N

Compound name

2-hexoxycarbonyloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 266.11542 Da
Monoisotopic Mass: 3.9
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]+	267.122696	160.5
[M+Na]+	289.104638	166.1
[M-H]-	265.108144	162.3
[M+NH4]+	284.149243	176.2
[M+K]+	305.078578	164.7
[M+H-H2O]+	249.112680	153.7
[M+HCOO]-	311.113621	181.4
[M+CH3COO]-	325.129271	193.8
[M+Na-2H]-	287.090086	162.5
[M]+	266.11487142	165.1
[M]-	266.11596858	165.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe