CID 15956114

Chembl382594

Structural Information

Molecular Formula
C16H20N2O3S
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC(=CS2)CO)OC)C
InChI
InChI=1S/C16H20N2O3S/c1-11(2)6-7-21-15-8-12(4-5-14(15)20-3)17-16-18-13(9-19)10-22-16/h4-6,8,10,19H,7,9H2,1-3H3,(H,17,18)
InChIKey
VRZUIHVSCZEQLO-UHFFFAOYSA-N
Compound name
[2-[4-methoxy-3-(3-methylbut-2-enoxy)anilino]-1,3-thiazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

320.11948 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12676 174.5
[M+Na]+ 343.10870 181.6
[M-H]- 319.11220 179.0
[M+NH4]+ 338.15330 189.2
[M+K]+ 359.08264 177.0
[M+H-H2O]+ 303.11674 166.8
[M+HCOO]- 365.11768 191.9
[M+CH3COO]- 379.13333 205.6
[M+Na-2H]- 341.09415 173.3
[M]+ 320.11893 179.4
[M]- 320.12003 179.4
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