CID 9549289

Tws119

Structural Information

Molecular Formula
C18H14N4O2
SMILES
C1=CC(=CC(=C1)N)C2=CC3=C(N2)N=CN=C3OC4=CC=CC(=C4)O
InChI
InChI=1S/C18H14N4O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14/h1-10,23H,19H2,(H,20,21,22)
InChIKey
VPVLEBIVXZSOMQ-UHFFFAOYSA-N
Compound name
3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

52
References

1919
Patents

318.11166 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11894 174.3
[M+Na]+ 341.10088 190.4
[M+NH4]+ 336.14548 181.4
[M+K]+ 357.07482 184.7
[M-H]- 317.10438 179.4
[M+Na-2H]- 339.08633 184.0
[M]+ 318.11111 178.0
[M]- 318.11221 178.0
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