CID 16122642

3-pyridin-4-yl-2,4-dihydro-indeno[1,2-.c.] pyrazole

Structural Information

Molecular Formula

SMILES

CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CC=C(C=C4)Br)N

InChI

InChI=1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1

InChIKey

VLPMRZSKJUTRBQ-IBGZPJMESA-N

Compound name

(2S)-1-(4-bromophenyl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan-2-amine

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 5
Patents: 436.08987 Da
Monoisotopic Mass: 4.3
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]+	437.09715	197.1
[M+Na]+	459.07909	207.4
[M-H]-	435.08259	204.9
[M+NH4]+	454.12369	208.0
[M+K]+	475.05303	193.0
[M+H-H2O]+	419.08713	193.1
[M+HCOO]-	481.08807	213.6
[M+CH3COO]-	495.10372	207.3
[M+Na-2H]-	457.06454	200.4
[M]+	436.08932	216.0
[M]-	436.09042	216.0

Literature stripe

Patent stripe