CID 106230

67952-97-0

Structural Information

Molecular Formula

C₂₁H₃₂O₄

SMILES

CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-25-21(24)19-16-13-12-15-18(19)20(22)23/h12-13,15-16H,2-11,14,17H2,1H3,(H,22,23)

InChIKey

BKMAEERFCKIKJR-UHFFFAOYSA-N

Compound name

2-tridecoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 453
Patents: 348.23007 Da
Monoisotopic Mass: 8.0
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]+	349.237346	189.8
[M+Na]+	371.219288	192.4
[M-H]-	347.222794	190.1
[M+NH4]+	366.263893	202.1
[M+K]+	387.193228	188.6
[M+H-H2O]+	331.227330	181.8
[M+HCOO]-	393.228271	208.0
[M+CH3COO]-	407.243921	213.2
[M+Na-2H]-	369.204736	187.9
[M]+	348.22952142	195.5
[M]-	348.23061858	195.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe