CID 516444

2-(3-bromo-2-thienyl)-1-ethyl-6-isopropyl-quinolin-4-one

Structural Information

Molecular Formula
C18H18BrNOS
SMILES
CCN1C2=C(C=C(C=C2)C(C)C)C(=O)C=C1C3=C(C=CS3)Br
InChI
InChI=1S/C18H18BrNOS/c1-4-20-15-6-5-12(11(2)3)9-13(15)17(21)10-16(20)18-14(19)7-8-22-18/h5-11H,4H2,1-3H3
InChIKey
UHHOXZOGNKKNIY-UHFFFAOYSA-N
Compound name
2-(3-bromothiophen-2-yl)-1-ethyl-6-propan-2-ylquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.02924 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.03652 172.9
[M+Na]+ 398.01846 188.0
[M-H]- 374.02196 183.4
[M+NH4]+ 393.06306 192.3
[M+K]+ 413.99240 174.7
[M+H-H2O]+ 358.02650 172.9
[M+HCOO]- 420.02744 189.2
[M+CH3COO]- 434.04309 187.6
[M+Na-2H]- 396.00391 174.7
[M]+ 375.02869 197.9
[M]- 375.02979 197.9
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.