CID 202770

Salicylic acid, 2-propylvalerate

Structural Information

Molecular Formula

C₁₅H₂₀O₄

SMILES

CCCC(CCC)C(=O)OC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C15H20O4/c1-3-7-11(8-4-2)15(18)19-13-10-6-5-9-12(13)14(16)17/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,16,17)

InChIKey

HILHGPGUHSJXAX-UHFFFAOYSA-N

Compound name

2-(2-propylpentanoyloxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 264.13617 Da
Monoisotopic Mass: 4.0
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]+	265.143446	162.2
[M+Na]+	287.125388	167.2
[M-H]-	263.128894	163.8
[M+NH4]+	282.169993	177.9
[M+K]+	303.099328	165.4
[M+H-H2O]+	247.133430	155.6
[M+HCOO]-	309.134371	181.5
[M+CH3COO]-	323.150021	196.3
[M+Na-2H]-	285.110836	162.3
[M]+	264.13562142	165.2
[M]-	264.13671858	165.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe