CID 134623

7331-25-1

Structural Information

Molecular Formula

C₁₁H₁₁BrN₄

SMILES

CC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Br

InChI

InChI=1S/C11H11BrN4/c1-6-9(10(13)16-11(14)15-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H4,13,14,15,16)

InChIKey

NVIBTXFGDLIYIR-UHFFFAOYSA-N

Compound name

5-(4-bromophenyl)-6-methylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 278.01672 Da
Monoisotopic Mass: 2.3
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]+	279.02400	153.0
[M+Na]+	301.00594	165.4
[M-H]-	277.00944	159.5
[M+NH4]+	296.05054	169.6
[M+K]+	316.97988	152.1
[M+H-H2O]+	261.01398	150.3
[M+HCOO]-	323.01492	173.9
[M+CH3COO]-	337.03057	166.8
[M+Na-2H]-	298.99139	159.5
[M]+	278.01617	168.9
[M]-	278.01727	168.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.