CID 15956123

873893-72-2

Structural Information

Molecular Formula
C15H16ClN3O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC=N2)Cl)C
InChI
InChI=1S/C15H16ClN3O/c1-11(2)6-9-20-14-10-12(4-5-13(14)16)19-15-17-7-3-8-18-15/h3-8,10H,9H2,1-2H3,(H,17,18,19)
InChIKey
IZRYQXPDZHLEKL-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

289.09818 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.10546 166.0
[M+Na]+ 312.08740 173.9
[M-H]- 288.09090 169.7
[M+NH4]+ 307.13200 179.4
[M+K]+ 328.06134 168.0
[M+H-H2O]+ 272.09544 157.0
[M+HCOO]- 334.09638 183.2
[M+CH3COO]- 348.11203 202.6
[M+Na-2H]- 310.07285 171.0
[M]+ 289.09763 168.6
[M]- 289.09873 168.6
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

patents stripe