CID 644215

164658-13-3

Structural Information

Molecular Formula
C18H18ClN5O
SMILES
C1=CC(=CC(=C1)Cl)NC2=NC=CC(=N2)C3=CC(=NC=C3)NCCCO
InChI
InChI=1S/C18H18ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,22,23,24)
InChIKey
IYNDTACKOAXKBJ-UHFFFAOYSA-N
Compound name
3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl]amino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

247
Patents

355.12 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.12728 184.5
[M+Na]+ 378.10922 200.1
[M+NH4]+ 373.15382 191.3
[M+K]+ 394.08316 191.0
[M-H]- 354.11272 190.3
[M+Na-2H]- 376.09467 195.3
[M]+ 355.11945 188.6
[M]- 355.12055 188.6
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