CID 9860692

189013-61-4

Structural Information

Molecular Formula

C₁₁H₉Cl₂FN₄

SMILES

C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=C2N)N)CF

InChI

InChI=1S/C11H9Cl2FN4/c12-6-3-1-2-5(9(6)13)8-7(4-14)17-11(16)18-10(8)15/h1-3H,4H2,(H4,15,16,17,18)

InChIKey

GKBLWFDYSYTVEA-UHFFFAOYSA-N

Compound name

5-(2,3-dichlorophenyl)-6-(fluoromethyl)pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 283
Patents: 286.01883 Da
Monoisotopic Mass: 2.6
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]+	287.02611	160.3
[M+Na]+	309.00805	172.2
[M-H]-	285.01155	162.2
[M+NH4]+	304.05265	174.3
[M+K]+	324.98199	164.5
[M+H-H2O]+	269.01609	152.2
[M+HCOO]-	331.01703	172.8
[M+CH3COO]-	345.03268	171.5
[M+Na-2H]-	306.99350	163.1
[M]+	286.01828	160.2
[M]-	286.01938	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe