CID 24212808

853331-50-7

Structural Information

Molecular Formula
C21H19BrN2OS
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(C4=CC=CC=C4S3)Br)C#N
InChI
InChI=1S/C21H19BrN2OS/c1-11-13(10-23)17(18-14(24-11)8-21(2,3)9-15(18)25)20-19(22)12-6-4-5-7-16(12)26-20/h4-7,17,24H,8-9H2,1-3H3
InChIKey
PHXGNBNWAILFTL-UHFFFAOYSA-N
Compound name
4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.04016 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.04744 179.2
[M+Na]+ 449.02938 184.4
[M+NH4]+ 444.07398 183.0
[M+K]+ 465.00332 177.9
[M-H]- 425.03288 175.6
[M+Na-2H]- 447.01483 180.6
[M]+ 426.03961 177.9
[M]- 426.04071 177.9
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.