CID 125512

Neopyrrolomycin

Structural Information

Molecular Formula

C₁₀H₄Cl₅NO

SMILES

C1=CN(C(=C1Cl)Cl)C2=C(C(=C(C=C2O)Cl)Cl)Cl

InChI

InChI=1S/C10H4Cl5NO/c11-4-1-2-16(10(4)15)9-6(17)3-5(12)7(13)8(9)14/h1-3,17H

InChIKey

VQUHAXJBUPCVDX-UHFFFAOYSA-N

Compound name

3,4,5-trichloro-2-(2,3-dichloropyrrol-1-yl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 4
Patents: 328.87357 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]+	329.88085	166.3
[M+Na]+	351.86279	177.9
[M-H]-	327.86629	165.6
[M+NH4]+	346.90739	180.7
[M+K]+	367.83673	171.4
[M+H-H2O]+	311.87083	162.0
[M+HCOO]-	373.87177	162.9
[M+CH3COO]-	387.88742	175.2
[M+Na-2H]-	349.84824	163.4
[M]+	328.87302	166.8
[M]-	328.87412	166.8

Literature stripe

literature stripe

Patent stripe

patents stripe