CID 122129708

2057506-89-3

Structural Information

Molecular Formula

SMILES

C1CC2=C(C=NN2C1)I

InChI

InChI=1S/C6H7IN2/c7-5-4-8-9-3-1-2-6(5)9/h4H,1-3H2

InChIKey

QMOBFGMPECXXQI-UHFFFAOYSA-N

Compound name

3-iodo-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 233.9654 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]+	234.97268	123.9
[M+Na]+	256.95462	126.6
[M-H]-	232.95812	119.3
[M+NH4]+	251.99922	143.1
[M+K]+	272.92856	131.0
[M+H-H2O]+	216.96266	114.4
[M+HCOO]-	278.96360	141.9
[M+CH3COO]-	292.97925	134.5
[M+Na-2H]-	254.94007	118.3
[M]+	233.96485	120.9
[M]-	233.96595	120.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe