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 192.2
[M+Na]+ 449.02938 209.2
[M-H]- 425.03288 198.9
[M+NH4]+ 444.07398 209.6
[M+K]+ 465.00332 191.5
[M+H-H2O]+ 409.03742 186.1
[M+HCOO]- 471.03836 202.1
[M+CH3COO]- 485.05401 202.9
[M+Na-2H]- 447.01483 192.8
[M]+ 426.03961 206.0
[M]- 426.04071 206.0
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.