CID 46937100

2-[4-[4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]quinazolin-2-yl]iminocyclohexa-2,5-dien-1-yl]acetonitrile

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=NN2)NC3=NC(=NC4=CC=CC=C43)N=C5C=CC(C=C5)CC#N

InChI

InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)

InChIKey

AWMNWCNUTIFHRJ-UHFFFAOYSA-N

Compound name

2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]iminocyclohexa-2,5-dien-1-yl]acetonitrile

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 2
Patents: 381.1702 Da
Monoisotopic Mass: 3.5
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]+	382.17748	192.8
[M+Na]+	404.15942	207.7
[M-H]-	380.16292	199.1
[M+NH4]+	399.20402	196.7
[M+K]+	420.13336	193.2
[M+H-H2O]+	364.16746	177.2
[M+HCOO]-	426.16840	210.9
[M+CH3COO]-	440.18405	200.5
[M+Na-2H]-	402.14487	197.4
[M]+	381.16965	189.3
[M]-	381.17075	189.3

Literature stripe

Patent stripe