CID 22987850

32016-20-9

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃

SMILES

C1=CC=C(C=C1)CCNC2=NC(=NC=C2)Cl

InChI

InChI=1S/C12H12ClN3/c13-12-15-9-7-11(16-12)14-8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,14,15,16)

InChIKey

CMNXTFABPLODRI-UHFFFAOYSA-N

Compound name

2-chloro-N-(2-phenylethyl)pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 233.07198 Da
Monoisotopic Mass: 3.4
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]+	234.07926	150.5
[M+Na]+	256.06120	166.4
[M+NH4]+	251.10580	159.6
[M+K]+	272.03514	157.2
[M-H]-	232.06470	155.2
[M+Na-2H]-	254.04665	161.4
[M]+	233.07143	154.5
[M]-	233.07253	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe