CID 419782

5-(4-chlorophenyl)-6-((4-nitrophenoxy)methyl)pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C17H14ClN5O3
SMILES
C1=CC(=CC=C1C2=C(N=C(N=C2N)N)COC3=CC=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C17H14ClN5O3/c18-11-3-1-10(2-4-11)15-14(21-17(20)22-16(15)19)9-26-13-7-5-12(6-8-13)23(24)25/h1-8H,9H2,(H4,19,20,21,22)
InChIKey
UOOPSVSKELTMGP-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-6-[(4-nitrophenoxy)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

371.07852 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.08580 184.0
[M+Na]+ 394.06774 191.2
[M-H]- 370.07124 190.6
[M+NH4]+ 389.11234 192.0
[M+K]+ 410.04168 180.8
[M+H-H2O]+ 354.07578 178.0
[M+HCOO]- 416.07672 203.0
[M+CH3COO]- 430.09237 214.0
[M+Na-2H]- 392.05319 189.7
[M]+ 371.07797 183.4
[M]- 371.07907 183.4
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

patents stripe