CID 516443

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

Structural Information

Molecular Formula
C17H16BrNOS
SMILES
CC(C)C1=CC2=C(C=C1)N(C(=CC2=O)C3=C(C=CS3)Br)C
InChI
InChI=1S/C17H16BrNOS/c1-10(2)11-4-5-14-12(8-11)16(20)9-15(19(14)3)17-13(18)6-7-21-17/h4-10H,1-3H3
InChIKey
YTUURJXGFHFGKU-UHFFFAOYSA-N
Compound name
2-(3-bromothiophen-2-yl)-1-methyl-6-propan-2-ylquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.0136 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.02088 168.4
[M+Na]+ 384.00282 183.9
[M-H]- 360.00632 179.0
[M+NH4]+ 379.04742 188.3
[M+K]+ 399.97676 170.8
[M+H-H2O]+ 344.01086 168.6
[M+HCOO]- 406.01180 184.9
[M+CH3COO]- 420.02745 183.5
[M+Na-2H]- 381.98827 170.6
[M]+ 361.01305 193.0
[M]- 361.01415 193.0
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.