CID 3008640

2,4-bisanilinopyrimidine, 22

Structural Information

Molecular Formula
C16H14N4O2
SMILES
C1=CC(=CC=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)O)O
InChI
InChI=1S/C16H14N4O2/c21-13-5-1-11(2-6-13)18-15-9-10-17-16(20-15)19-12-3-7-14(22)8-4-12/h1-10,21-22H,(H2,17,18,19,20)
InChIKey
WMFAUJHWHPFJDR-UHFFFAOYSA-N
Compound name
4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

294.11166 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11894 165.5
[M+Na]+ 317.10088 172.5
[M-H]- 293.10438 170.5
[M+NH4]+ 312.14548 175.7
[M+K]+ 333.07482 166.3
[M+H-H2O]+ 277.10892 155.3
[M+HCOO]- 339.10986 187.2
[M+CH3COO]- 353.12551 175.6
[M+Na-2H]- 315.08633 173.4
[M]+ 294.11111 162.6
[M]- 294.11221 162.6
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