CID 3058225

Brn 6070014

Structural Information

Molecular Formula

C₁₆H₂₂N₄O₂

SMILES

CC(C)C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC

InChI

InChI=1S/C16H22N4O2/c1-9(2)14-12(21-3)6-10(7-13(14)22-4)5-11-8-19-16(18)20-15(11)17/h6-9H,5H2,1-4H3,(H4,17,18,19,20)

InChIKey

DCGBGORSWRCSGN-UHFFFAOYSA-N

Compound name

5-[(3,5-dimethoxy-4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.1743 Da
Monoisotopic Mass: 3.4
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]+	303.181576	174.7
[M+Na]+	325.163518	183.0
[M-H]-	301.167024	178.8
[M+NH4]+	320.208123	186.7
[M+K]+	341.137458	179.2
[M+H-H2O]+	285.171560	165.3
[M+HCOO]-	347.172501	195.9
[M+CH3COO]-	361.188151	213.3
[M+Na-2H]-	323.148966	175.7
[M]+	302.17375142	176.4
[M]-	302.17484858	176.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.