CID 16074560

Chembl218161

Structural Information

Molecular Formula

C₁₄H₁₄ClN₃O

SMILES

C/C=C/COC1=C(C=CC(=C1)NC2=NC=CC=N2)Cl

InChI

InChI=1S/C14H14ClN3O/c1-2-3-9-19-13-10-11(5-6-12(13)15)18-14-16-7-4-8-17-14/h2-8,10H,9H2,1H3,(H,16,17,18)/b3-2+

InChIKey

IKLKFRGUCSXBRF-NSCUHMNNSA-N

Compound name

N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]pyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 275.08255 Da
Monoisotopic Mass: 3.6
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]+	276.089826	161.5
[M+Na]+	298.071768	170.2
[M-H]-	274.075274	165.2
[M+NH4]+	293.116373	175.5
[M+K]+	314.045708	163.9
[M+H-H2O]+	258.079810	152.5
[M+HCOO]-	320.080751	179.9
[M+CH3COO]-	334.096401	198.7
[M+Na-2H]-	296.057216	168.1
[M]+	275.08200142	164.3
[M]-	275.08309858	164.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.