CID 135566415

4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol

Structural Information

Molecular Formula
C19H20ClN3O4
SMILES
C1COCCN1CCNC2=CC3=C(C=C2)ON=C3C4=CC(=C(C=C4O)O)Cl
InChI
InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2
InChIKey
JLIRVZVVCCIAKG-UHFFFAOYSA-N
Compound name
4-chloro-6-[5-(2-morpholin-4-ylethylamino)-1,2-benzoxazol-3-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

389.11423 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.12151 190.3
[M+Na]+ 412.10345 198.5
[M-H]- 388.10695 197.3
[M+NH4]+ 407.14805 198.3
[M+K]+ 428.07739 193.9
[M+H-H2O]+ 372.11149 181.1
[M+HCOO]- 434.11243 201.4
[M+CH3COO]- 448.12808 199.4
[M+Na-2H]- 410.08890 192.8
[M]+ 389.11368 193.2
[M]- 389.11478 193.2
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