CID 135541349

Schembl13754961

Structural Information

Molecular Formula
C18H17N3OS
SMILES
CC1=NC(=CS1)/C(=C/C2=NC=NC(=C2)CCC3=CC=CC=C3)/O
InChI
InChI=1S/C18H17N3OS/c1-13-21-17(11-23-13)18(22)10-16-9-15(19-12-20-16)8-7-14-5-3-2-4-6-14/h2-6,9-12,22H,7-8H2,1H3/b18-10-
InChIKey
VEKATQMRWPVXKK-ZDLGFXPLSA-N
Compound name
(Z)-1-(2-methyl-1,3-thiazol-4-yl)-2-[6-(2-phenylethyl)pyrimidin-4-yl]ethenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

323.10922 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.11650 175.3
[M+Na]+ 346.09844 183.8
[M-H]- 322.10194 180.3
[M+NH4]+ 341.14304 187.1
[M+K]+ 362.07238 176.7
[M+H-H2O]+ 306.10648 166.0
[M+HCOO]- 368.10742 189.8
[M+CH3COO]- 382.12307 185.3
[M+Na-2H]- 344.08389 175.1
[M]+ 323.10867 176.9
[M]- 323.10977 176.9
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