CID 68701

Ponfibrate

Structural Information

Molecular Formula

C₁₈H₁₆Cl₂O₄

SMILES

CCOC(=O)C1OC2=C(C=C(C=C2)Cl)C(C3=C(O1)C=CC(=C3)Cl)C

InChI

InChI=1S/C18H16Cl2O4/c1-3-22-17(21)18-23-15-6-4-11(19)8-13(15)10(2)14-9-12(20)5-7-16(14)24-18/h4-10,18H,3H2,1-2H3

InChIKey

GIGXYLNNCMPCGM-UHFFFAOYSA-N

Compound name

ethyl 3,7-dichloro-5-methyl-5H-benzo[d][1,3]benzodioxocine-11-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 38
Patents: 366.04257 Da
Monoisotopic Mass: 5.6
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]+	367.049846	179.9
[M+Na]+	389.031788	186.1
[M-H]-	365.035294	182.8
[M+NH4]+	384.076393	186.1
[M+K]+	405.005728	185.2
[M+H-H2O]+	349.039830	176.0
[M+HCOO]-	411.040771	183.0
[M+CH3COO]-	425.056421	183.6
[M+Na-2H]-	387.017236	178.3
[M]+	366.04202142	183.2
[M]-	366.04311858	183.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe