CID 4619926

38997-06-7

Structural Information

Molecular Formula

C₆H₅Br₂NO

SMILES

CC1=C(C(=C(N1)C=O)Br)Br

InChI

InChI=1S/C6H5Br2NO/c1-3-5(7)6(8)4(2-10)9-3/h2,9H,1H3

InChIKey

CWKDCIICPPTKFX-UHFFFAOYSA-N

Compound name

3,4-dibromo-5-methyl-1H-pyrrole-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 264.87378 Da
Monoisotopic Mass: 2.3
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]+	265.88106	134.0
[M+Na]+	287.86300	147.1
[M-H]-	263.86650	139.5
[M+NH4]+	282.90760	154.6
[M+K]+	303.83694	131.3
[M+H-H2O]+	247.87104	142.3
[M+HCOO]-	309.87198	150.2
[M+CH3COO]-	323.88763	196.6
[M+Na-2H]-	285.84845	140.1
[M]+	264.87323	167.7
[M]-	264.87433	167.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe