CID 24209014

853332-86-2

Structural Information

Molecular Formula
C16H17N3OS
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=NC=CS3)C#N
InChI
InChI=1S/C16H17N3OS/c1-9-10(8-17)13(15-18-4-5-21-15)14-11(19-9)6-16(2,3)7-12(14)20/h4-5,13,19H,6-7H2,1-3H3
InChIKey
GIQKLSWLEPRBBV-UHFFFAOYSA-N
Compound name
2,7,7-trimethyl-5-oxo-4-(1,3-thiazol-2-yl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.10922 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.11650 163.7
[M+Na]+ 322.09844 175.6
[M+NH4]+ 317.14304 169.7
[M+K]+ 338.07238 164.1
[M-H]- 298.10194 159.1
[M+Na-2H]- 320.08389 167.1
[M]+ 299.10867 163.8
[M]- 299.10977 163.8
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.