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

2290
Patents

226.0509 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.