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 175.7
[M+Na]+ 336.11410 188.3
[M-H]- 312.11760 179.2
[M+NH4]+ 331.15870 191.6
[M+K]+ 352.08804 180.1
[M+H-H2O]+ 296.12214 162.9
[M+HCOO]- 358.12308 184.0
[M+CH3COO]- 372.13873 185.0
[M+Na-2H]- 334.09955 173.9
[M]+ 313.12433 171.2
[M]- 313.12543 171.2
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.