CID 24208986

853329-13-2

Structural Information

Molecular Formula
C17H19N3OS
SMILES
CC1=CSC(=N1)C2C(=C(NC3=C2C(=O)CC(C3)(C)C)C)C#N
InChI
InChI=1S/C17H19N3OS/c1-9-8-22-16(19-9)14-11(7-18)10(2)20-12-5-17(3,4)6-13(21)15(12)14/h8,14,20H,5-6H2,1-4H3
InChIKey
UHQUVSKMHCZTKN-UHFFFAOYSA-N
Compound name
2,7,7-trimethyl-4-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.12488 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13216 167.0
[M+Na]+ 336.11410 179.0
[M+NH4]+ 331.15870 172.8
[M+K]+ 352.08804 167.5
[M-H]- 312.11760 162.4
[M+Na-2H]- 334.09955 170.0
[M]+ 313.12433 167.1
[M]- 313.12543 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.