CID 198605

83402-97-5

Structural Information

Molecular Formula

C₂₀H₂₁ClN₄O₂

SMILES

CC1=C(C(=NC(=N1)N)N)OCCCOC2=CC=C(C=C2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H21ClN4O2/c1-13-18(19(22)25-20(23)24-13)27-12-2-11-26-17-9-5-15(6-10-17)14-3-7-16(21)8-4-14/h3-10H,2,11-12H2,1H3,(H4,22,23,24,25)

InChIKey

DZSWOPCOUIVWTD-UHFFFAOYSA-N

Compound name

5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 4
Patents: 384.1353 Da
Monoisotopic Mass: 4.2
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]+	385.142576	192.7
[M+Na]+	407.124518	201.3
[M-H]-	383.128024	199.1
[M+NH4]+	402.169123	201.6
[M+K]+	423.098458	194.0
[M+H-H2O]+	367.132560	181.8
[M+HCOO]-	429.133501	210.1
[M+CH3COO]-	443.149151	223.7
[M+Na-2H]-	405.109966	195.0
[M]+	384.13475142	195.9
[M]-	384.13584858	195.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe