CID 447960

4-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol

Structural Information

Molecular Formula
C15H15N5OS
SMILES
CC1=C(SC(=N1)NC)C2=NC(=NC=C2)NC3=CC=C(C=C3)O
InChI
InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)
InChIKey
OTMLAWRVLMYMDF-UHFFFAOYSA-N
Compound name
4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

41
Patents

313.09973 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10701 169.3
[M+Na]+ 336.08895 178.9
[M-H]- 312.09245 175.3
[M+NH4]+ 331.13355 181.4
[M+K]+ 352.06289 172.1
[M+H-H2O]+ 296.09699 160.1
[M+HCOO]- 358.09793 187.5
[M+CH3COO]- 372.11358 180.2
[M+Na-2H]- 334.07440 172.0
[M]+ 313.09918 170.7
[M]- 313.10028 170.7
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