CID 15956096

Chembl372355

Structural Information

Molecular Formula
C15H15N3OS
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CS2)C#N)C
InChI
InChI=1S/C15H15N3OS/c1-11(2)5-7-19-14-9-13(4-3-12(14)10-16)18-15-17-6-8-20-15/h3-6,8-9H,7H2,1-2H3,(H,17,18)
InChIKey
XWLLOOSDJNCHOZ-UHFFFAOYSA-N
Compound name
2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

285.0936 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10088 171.9
[M+Na]+ 308.08282 181.7
[M-H]- 284.08632 176.6
[M+NH4]+ 303.12742 186.7
[M+K]+ 324.05676 176.2
[M+H-H2O]+ 268.09086 157.3
[M+HCOO]- 330.09180 187.0
[M+CH3COO]- 344.10745 211.1
[M+Na-2H]- 306.06827 171.4
[M]+ 285.09305 169.4
[M]- 285.09415 169.4
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