CID 3043550

Brn 0694237

Structural Information

Molecular Formula

C₁₄H₁₉N₅O₂

SMILES

COC1=CC(=CC(=C1CN)OC)CC2=CN=C(N=C2N)N

InChI

InChI=1S/C14H19N5O2/c1-20-11-4-8(5-12(21-2)10(11)6-15)3-9-7-18-14(17)19-13(9)16/h4-5,7H,3,6,15H2,1-2H3,(H4,16,17,18,19)

InChIKey

CTIGKFIJQOFEBW-UHFFFAOYSA-N

Compound name

5-[[4-(aminomethyl)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 289.15387 Da
Monoisotopic Mass: 0.2
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]+	290.161146	169.1
[M+Na]+	312.143088	177.7
[M-H]-	288.146594	172.9
[M+NH4]+	307.187693	181.1
[M+K]+	328.117028	173.5
[M+H-H2O]+	272.151130	159.6
[M+HCOO]-	334.152071	192.4
[M+CH3COO]-	348.167721	211.3
[M+Na-2H]-	310.128536	171.9
[M]+	289.15332142	169.0
[M]-	289.15441858	169.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe