CID 68517743

24691-22-3

Structural Information

Molecular Formula

C₈H₈Cl₃NO₂

SMILES

CCOC(=O)C1=C(C(=C(N1)CCl)Cl)Cl

InChI

InChI=1S/C8H8Cl3NO2/c1-2-14-8(13)7-6(11)5(10)4(3-9)12-7/h12H,2-3H2,1H3

InChIKey

WBZGNUBOKGOKAJ-UHFFFAOYSA-N

Compound name

ethyl 3,4-dichloro-5-(chloromethyl)-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 254.96207 Da
Monoisotopic Mass: 2.9
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]+	255.96935	149.2
[M+Na]+	277.95129	160.0
[M-H]-	253.95479	149.0
[M+NH4]+	272.99589	167.7
[M+K]+	293.92523	154.1
[M+H-H2O]+	237.95933	145.6
[M+HCOO]-	299.96027	156.3
[M+CH3COO]-	313.97592	189.2
[M+Na-2H]-	275.93674	149.5
[M]+	254.96152	152.9
[M]-	254.96262	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe