CID 15956128

Chembl370235

Structural Information

Molecular Formula
C16H18ClN3O2
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC(=N2)CO)Cl)C
InChI
InChI=1S/C16H18ClN3O2/c1-11(2)6-8-22-15-9-12(3-4-14(15)17)19-16-18-7-5-13(10-21)20-16/h3-7,9,21H,8,10H2,1-2H3,(H,18,19,20)
InChIKey
AJHQPPIJSCMFEN-UHFFFAOYSA-N
Compound name
[2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

319.10876 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11604 173.6
[M+Na]+ 342.09798 181.5
[M-H]- 318.10148 176.2
[M+NH4]+ 337.14258 185.3
[M+K]+ 358.07192 175.2
[M+H-H2O]+ 302.10602 164.9
[M+HCOO]- 364.10696 189.2
[M+CH3COO]- 378.12261 206.4
[M+Na-2H]- 340.08343 176.9
[M]+ 319.10821 176.6
[M]- 319.10931 176.6
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.