CID 420610

25095-28-7

Structural Information

Molecular Formula
C21H16Cl2N4O
SMILES
C1=CC=C2C(=C1)C=CC=C2OCC3=C(C(=NC(=N3)N)N)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H16Cl2N4O/c22-15-9-8-13(10-16(15)23)19-17(26-21(25)27-20(19)24)11-28-18-7-3-5-12-4-1-2-6-14(12)18/h1-10H,11H2,(H4,24,25,26,27)
InChIKey
JAJRIBVNNIVHRR-UHFFFAOYSA-N
Compound name
5-(3,4-dichlorophenyl)-6-(naphthalen-1-yloxymethyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

410.07013 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.07741 196.3
[M+Na]+ 433.05935 207.1
[M-H]- 409.06285 202.8
[M+NH4]+ 428.10395 205.7
[M+K]+ 449.03329 198.0
[M+H-H2O]+ 393.06739 185.9
[M+HCOO]- 455.06833 207.6
[M+CH3COO]- 469.08398 205.3
[M+Na-2H]- 431.04480 199.6
[M]+ 410.06958 199.3
[M]- 410.07068 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.