CID 2743970

53715-64-3

Structural Information

Molecular Formula
C13H13NO2S
SMILES
CCOC(=O)C1=C(N=C(S1)C2=CC=CC=C2)C
InChI
InChI=1S/C13H13NO2S/c1-3-16-13(15)11-9(2)14-12(17-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKey
FYPLITQTMHJFKK-UHFFFAOYSA-N
Compound name
ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

59
Patents

247.0667 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.073976 154.6
[M+Na]+ 270.055918 164.0
[M-H]- 246.059424 161.0
[M+NH4]+ 265.100523 173.3
[M+K]+ 286.029858 160.6
[M+H-H2O]+ 230.063960 147.7
[M+HCOO]- 292.064901 173.5
[M+CH3COO]- 306.080551 190.9
[M+Na-2H]- 268.041366 155.0
[M]+ 247.06615142 159.3
[M]- 247.06724858 159.3
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