CID 114886

Monochlorobimane

Structural Information

Molecular Formula

C₁₀H₁₁ClN₂O₂

SMILES

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

InChI

InChI=1S/C10H11ClN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3

InChIKey

SUIPVTCEECPFIB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 177
References: 2168
Patents: 226.0509 Da
Monoisotopic Mass: 1.2
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]+	227.05818	145.3
[M+Na]+	249.04012	161.0
[M-H]-	225.04362	149.4
[M+NH4]+	244.08472	167.8
[M+K]+	265.01406	156.2
[M+H-H2O]+	209.04816	140.6
[M+HCOO]-	271.04910	165.6
[M+CH3COO]-	285.06475	190.5
[M+Na-2H]-	247.02557	147.1
[M]+	226.05035	153.8
[M]-	226.05145	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe