CID 133779

Pyrrolomycin c

Structural Information

Molecular Formula

C₁₁H₅Cl₄NO₂

SMILES

C1=C(C=C(C(=C1C(=O)C2=CC(=C(N2)Cl)Cl)O)Cl)Cl

InChI

InChI=1S/C11H5Cl4NO2/c12-4-1-5(9(17)6(13)2-4)10(18)8-3-7(14)11(15)16-8/h1-3,16-17H

InChIKey

WEZZHODHNYWVJY-UHFFFAOYSA-N

Compound name

(3,5-dichloro-2-hydroxyphenyl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 25
Patents: 322.90744 Da
Monoisotopic Mass: 5.4
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]+	323.914716	162.3
[M+Na]+	345.896658	173.7
[M-H]-	321.900164	162.8
[M+NH4]+	340.941263	177.1
[M+K]+	361.870598	166.1
[M+H-H2O]+	305.904700	158.4
[M+HCOO]-	367.905641	162.8
[M+CH3COO]-	381.921291	200.0
[M+Na-2H]-	343.882106	160.3
[M]+	322.90689142	163.6
[M]-	322.90798858	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe