CID 447959

3-[4-(2,4-dimethyl-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol

Structural Information

Molecular Formula
C15H14N4OS
SMILES
CC1=C(SC(=N1)C)C2=NC(=NC=C2)NC3=CC(=CC=C3)O
InChI
InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)
InChIKey
JJDRRZFRTKZLFT-UHFFFAOYSA-N
Compound name
3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

44
Patents

298.08884 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09612 166.7
[M+Na]+ 321.07806 177.3
[M-H]- 297.08156 172.8
[M+NH4]+ 316.12266 179.8
[M+K]+ 337.05200 170.7
[M+H-H2O]+ 281.08610 157.9
[M+HCOO]- 343.08704 183.9
[M+CH3COO]- 357.10269 178.2
[M+Na-2H]- 319.06351 168.4
[M]+ 298.08829 168.8
[M]- 298.08939 168.8
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