CID 97104

73840-54-7

Structural Information

Molecular Formula

C₁₂H₁₃ClN₄

SMILES

C1=CC=C(C=C1)CCNC2=C(C(=NC=N2)Cl)N

InChI

InChI=1S/C12H13ClN4/c13-11-10(14)12(17-8-16-11)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,14H2,(H,15,16,17)

InChIKey

WPZRECFJUHBCHG-UHFFFAOYSA-N

Compound name

6-chloro-4-N-(2-phenylethyl)pyrimidine-4,5-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 248.08287 Da
Monoisotopic Mass: 2.8
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]+	249.090146	154.4
[M+Na]+	271.072088	162.8
[M-H]-	247.075594	157.8
[M+NH4]+	266.116693	169.0
[M+K]+	287.046028	156.7
[M+H-H2O]+	231.080130	145.7
[M+HCOO]-	293.081071	173.5
[M+CH3COO]-	307.096721	165.9
[M+Na-2H]-	269.057536	161.6
[M]+	248.08232142	154.3
[M]-	248.08341858	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe