CID 114810

Monobromobimane

Structural Information

Molecular Formula

C₁₀H₁₁BrN₂O₂

SMILES

CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C

InChI

InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3

InChIKey

AHEWZZJEDQVLOP-UHFFFAOYSA-N

Compound name

7-(bromomethyl)-1,2,6-trimethylpyrazolo[1,2-a]pyrazole-3,5-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 217
References: 5085
Patents: 270.0004 Da
Monoisotopic Mass: 1.4
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]+	271.00768	148.4
[M+Na]+	292.98962	166.3
[M-H]-	268.99312	155.5
[M+NH4]+	288.03422	172.0
[M+K]+	308.96356	155.0
[M+H-H2O]+	252.99766	149.2
[M+HCOO]-	314.99860	171.2
[M+CH3COO]-	329.01425	196.3
[M+Na-2H]-	290.97507	152.2
[M]+	269.99985	173.2
[M]-	270.00095	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe