CID 10631998

95526-01-5

Structural Information

Molecular Formula

C₆H₆BrNO₂

SMILES

CC1=C(C(=O)N(C1=O)C)Br

InChI

InChI=1S/C6H6BrNO2/c1-3-4(7)6(10)8(2)5(3)9/h1-2H3

InChIKey

ABPKZGJPZKLNIC-UHFFFAOYSA-N

Compound name

3-bromo-1,4-dimethylpyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 202.95819 Da
Monoisotopic Mass: 0.8
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]+	203.965466	130.4
[M+Na]+	225.947408	145.4
[M-H]-	201.950914	136.6
[M+NH4]+	220.992013	154.4
[M+K]+	241.921348	135.1
[M+H-H2O]+	185.955450	131.3
[M+HCOO]-	247.956391	152.3
[M+CH3COO]-	261.972041	182.8
[M+Na-2H]-	223.932856	135.6
[M]+	202.95764142	150.4
[M]-	202.95873858	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe