CID 308637

3977-17-1

Structural Information

Molecular Formula

C₁₄H₁₈N₄

SMILES

CC1=C(C(=NC(=N1)N)N)CCCC2=CC=CC=C2

InChI

InChI=1S/C14H18N4/c1-10-12(13(15)18-14(16)17-10)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H4,15,16,17,18)

InChIKey

ZOLRHOYGCWXBKL-UHFFFAOYSA-N

Compound name

6-methyl-5-(3-phenylpropyl)pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 242.15315 Da
Monoisotopic Mass: 2.7
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]+	243.16043	158.1
[M+Na]+	265.14237	166.0
[M-H]-	241.14587	161.5
[M+NH4]+	260.18697	172.2
[M+K]+	281.11631	160.7
[M+H-H2O]+	225.15041	148.9
[M+HCOO]-	287.15135	180.6
[M+CH3COO]-	301.16700	199.5
[M+Na-2H]-	263.12782	162.9
[M]+	242.15260	156.0
[M]-	242.15370	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe