CID 133780

Pyrrolomycin d

Structural Information

Molecular Formula

C₁₁H₄Cl₅NO₂

SMILES

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

InChI

InChI=1S/C11H4Cl5NO2/c12-3-1-4(9(18)5(13)2-3)10(19)8-6(14)7(15)11(16)17-8/h1-2,17-18H

InChIKey

IJODRMYZNYTFTC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 5
Patents: 356.86847 Da
Monoisotopic Mass: 6.1
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]+	357.87575	169.4
[M+Na]+	379.85769	180.1
[M-H]-	355.86119	167.9
[M+NH4]+	374.90229	182.1
[M+K]+	395.83163	173.3
[M+H-H2O]+	339.86573	165.8
[M+HCOO]-	401.86667	164.2
[M+CH3COO]-	415.88232	177.5
[M+Na-2H]-	377.84314	165.1
[M]+	356.86792	169.1
[M]-	356.86902	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe