CID 3086276

Pyrrolomycin f1

Structural Information

Molecular Formula

C₁₁H₅Br₄NO₂

SMILES

C1=CC(=C(C=C1Br)C(=O)C2=C(C(=C(N2)Br)Br)Br)O

InChI

InChI=1S/C11H5Br4NO2/c12-4-1-2-6(17)5(3-4)10(18)9-7(13)8(14)11(15)16-9/h1-3,16-17H

InChIKey

LTKQHGHTROTART-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 6
Patents: 498.70538 Da
Monoisotopic Mass: 5.7
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]+	499.712656	160.5
[M+Na]+	521.694598	166.5
[M-H]-	497.698104	164.5
[M+NH4]+	516.739203	169.6
[M+K]+	537.668538	153.6
[M+H-H2O]+	481.702640	178.4
[M+HCOO]-	543.703581	165.2
[M+CH3COO]-	557.719231	237.6
[M+Na-2H]-	519.680046	161.0
[M]+	498.70483142	198.5
[M]-	498.70592858	198.5

Literature stripe

literature stripe

Patent stripe

patents stripe