CID 90398706

2418731-79-8

Structural Information

Molecular Formula

C₇H₅ClIN₃

SMILES

CN1C2=NC=CC(=C2C(=N1)I)Cl

InChI

InChI=1S/C7H5ClIN3/c1-12-7-5(6(9)11-12)4(8)2-3-10-7/h2-3H,1H3

InChIKey

QGKZXYVFLSHZME-UHFFFAOYSA-N

Compound name

4-chloro-3-iodo-1-methylpyrazolo[3,4-b]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 292.92166 Da
Monoisotopic Mass: 2.1
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]+	293.92894	131.2
[M+Na]+	315.91088	138.0
[M-H]-	291.91438	125.9
[M+NH4]+	310.95548	146.6
[M+K]+	331.88482	139.3
[M+H-H2O]+	275.91892	121.0
[M+HCOO]-	337.91986	145.0
[M+CH3COO]-	351.93551	141.9
[M+Na-2H]-	313.89633	127.9
[M]+	292.92111	133.3
[M]-	292.92221	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe