CID 2765355

4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine

Structural Information

Molecular Formula
C17H11ClN4O
SMILES
C1=CC(=CC=C1C2=C3C=C(C=CC3=NO2)C4=NC(=NC=C4)N)Cl
InChI
InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)
InChIKey
AQVFETGXIRKVAQ-UHFFFAOYSA-N
Compound name
4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

37
Patents

322.06213 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.06941 173.7
[M+Na]+ 345.05135 186.3
[M-H]- 321.05485 181.7
[M+NH4]+ 340.09595 185.7
[M+K]+ 361.02529 179.3
[M+H-H2O]+ 305.05939 163.3
[M+HCOO]- 367.06033 191.0
[M+CH3COO]- 381.07598 185.6
[M+Na-2H]- 343.03680 179.8
[M]+ 322.06158 177.8
[M]- 322.06268 177.8
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