CID 44118277

875781-44-5

Structural Information

Molecular Formula

C₆H₃BrIN₃

SMILES

C1=C(C2=NC(=CN=C2N1)Br)I

InChI

InChI=1S/C6H3BrIN3/c7-4-2-10-6-5(11-4)3(8)1-9-6/h1-2H,(H,9,10)

InChIKey

ULGMTONBTOMHOK-UHFFFAOYSA-N

Compound name

2-bromo-7-iodo-5H-pyrrolo[2,3-b]pyrazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 137
Patents: 322.8555 Da
Monoisotopic Mass: 2.0
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]+	323.862776	134.4
[M+Na]+	345.844718	142.8
[M-H]-	321.848224	131.2
[M+NH4]+	340.889323	150.8
[M+K]+	361.818658	137.0
[M+H-H2O]+	305.852760	130.7
[M+HCOO]-	367.853701	149.9
[M+CH3COO]-	381.869351	146.2
[M+Na-2H]-	343.830166	133.7
[M]+	322.85495142	150.2
[M]-	322.85604858	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe