CID 16095204

Chembl4574291

Structural Information

Molecular Formula

C₁₈H₁₈ClN₃O

SMILES

CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC3=CC=CN32)Cl)C

InChI

InChI=1S/C18H18ClN3O/c1-13(2)8-11-23-17-12-14(5-6-16(17)19)21-18-20-9-7-15-4-3-10-22(15)18/h3-10,12H,11H2,1-2H3,(H,20,21)

InChIKey

YKWCGOPJCVBJKL-UHFFFAOYSA-N

Compound name

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrrolo[1,2-c]pyrimidin-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 327.11383 Da
Monoisotopic Mass: 5.8
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]+	328.12111	177.0
[M+Na]+	350.10305	186.7
[M-H]-	326.10655	182.2
[M+NH4]+	345.14765	191.9
[M+K]+	366.07699	179.6
[M+H-H2O]+	310.11109	168.0
[M+HCOO]-	372.11203	195.0
[M+CH3COO]-	386.12768	188.1
[M+Na-2H]-	348.08850	180.7
[M]+	327.11328	182.1
[M]-	327.11438	182.1

Literature stripe

literature stripe

Patent stripe

patents stripe