CID 16074560

Chembl218161

Structural Information

Molecular Formula
C14H14ClN3O
SMILES
C/C=C/COC1=C(C=CC(=C1)NC2=NC=CC=N2)Cl
InChI
InChI=1S/C14H14ClN3O/c1-2-3-9-19-13-10-11(5-6-12(13)15)18-14-16-7-4-8-17-14/h2-8,10H,9H2,1H3,(H,16,17,18)/b3-2+
InChIKey
IKLKFRGUCSXBRF-NSCUHMNNSA-N
Compound name
N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.08255 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08983 161.5
[M+Na]+ 298.07177 170.2
[M-H]- 274.07527 165.2
[M+NH4]+ 293.11637 175.5
[M+K]+ 314.04571 163.9
[M+H-H2O]+ 258.07981 152.5
[M+HCOO]- 320.08075 179.9
[M+CH3COO]- 334.09640 198.7
[M+Na-2H]- 296.05722 168.1
[M]+ 275.08200 164.3
[M]- 275.08310 164.3
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.