CID 63350898

4-chloro-5h,6h,7h,8h,9h-cyclohepta[d]pyrimidine

Structural Information

Molecular Formula

C₉H₁₁ClN₂

SMILES

C1CCC2=C(CC1)N=CN=C2Cl

InChI

InChI=1S/C9H11ClN2/c10-9-7-4-2-1-3-5-8(7)11-6-12-9/h6H,1-5H2

InChIKey

NGAFCKBFBZWLMN-UHFFFAOYSA-N

Compound name

4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 182.06108 Da
Monoisotopic Mass: 2.9
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]+	183.06836	133.2
[M+Na]+	205.05030	145.7
[M+NH4]+	200.09490	142.2
[M+K]+	221.02424	139.5
[M-H]-	181.05380	135.3
[M+Na-2H]-	203.03575	140.5
[M]+	182.06053	135.9
[M]-	182.06163	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe