CID 463113

111452-80-3

Structural Information

Molecular Formula

C₁₈H₂₆N₄O₂

SMILES

CCCCCCOC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC

InChI

InChI=1S/C18H26N4O2/c1-3-4-5-6-9-24-15-8-7-13(11-16(15)23-2)10-14-12-21-18(20)22-17(14)19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H4,19,20,21,22)

InChIKey

VAGDNGFPEWKWTL-UHFFFAOYSA-N

Compound name

5-[(4-hexoxy-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 330.20557 Da
Monoisotopic Mass: 3.3
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]+	331.21285	182.2
[M+Na]+	353.19479	188.8
[M-H]-	329.19829	185.3
[M+NH4]+	348.23939	192.8
[M+K]+	369.16873	184.0
[M+H-H2O]+	313.20283	171.9
[M+HCOO]-	375.20377	203.7
[M+CH3COO]-	389.21942	217.0
[M+Na-2H]-	351.18024	184.2
[M]+	330.20502	184.7
[M]-	330.20612	184.7

Literature stripe

literature stripe

Patent stripe

patents stripe