CID 514080

Schembl11551367

Structural Information

Molecular Formula

C₂₁H₂₉ClO₅

SMILES

CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)C(=O)OC)Cl)C(=O)CC

InChI

InChI=1S/C21H29ClO5/c1-4-18(23)16(19(24)5-2)10-8-6-7-9-13-27-20-12-11-15(14-17(20)22)21(25)26-3/h11-12,14,16H,4-10,13H2,1-3H3

InChIKey

FDFISDZOBVVHHT-UHFFFAOYSA-N

Compound name

methyl 3-chloro-4-(8-oxo-7-propanoyldecoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 396.17035 Da
Monoisotopic Mass: 5.1
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]+	397.17763	193.7
[M+Na]+	419.15957	198.3
[M-H]-	395.16307	196.1
[M+NH4]+	414.20417	205.8
[M+K]+	435.13351	194.6
[M+H-H2O]+	379.16761	187.1
[M+HCOO]-	441.16855	207.6
[M+CH3COO]-	455.18420	223.3
[M+Na-2H]-	417.14502	189.4
[M]+	396.16980	203.6
[M]-	396.17090	203.6

Literature stripe

literature stripe

Patent stripe

patents stripe