CID 15956127

Chembl201357

Structural Information

Molecular Formula
C15H17ClN4O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC(=N2)N)Cl)C
InChI
InChI=1S/C15H17ClN4O/c1-10(2)6-8-21-13-9-11(3-4-12(13)16)19-15-18-7-5-14(17)20-15/h3-7,9H,8H2,1-2H3,(H3,17,18,19,20)
InChIKey
IRLXRFGKKUKBGG-UHFFFAOYSA-N
Compound name
2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

304.1091 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.11638 171.1
[M+Na]+ 327.09832 179.1
[M-H]- 303.10182 174.7
[M+NH4]+ 322.14292 183.6
[M+K]+ 343.07226 172.9
[M+H-H2O]+ 287.10636 162.2
[M+HCOO]- 349.10730 188.7
[M+CH3COO]- 363.12295 208.3
[M+Na-2H]- 325.08377 174.7
[M]+ 304.10855 172.5
[M]- 304.10965 172.5
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