CID 155289450

Chebi:157779

Structural Information

Molecular Formula
C17H22BrNO2
SMILES
CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1OC)Br
InChI
InChI=1S/C17H22BrNO2/c1-3-4-5-6-7-12-15-16(18)17(20)13-10-8-9-11-14(13)19(15)21-2/h8-11H,3-7,12H2,1-2H3
InChIKey
LIRPXMMSNXPIQP-UHFFFAOYSA-N
Compound name
3-bromo-2-heptyl-1-methoxyquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.0834 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.09068 174.3
[M+Na]+ 374.07262 186.0
[M-H]- 350.07612 179.9
[M+NH4]+ 369.11722 191.7
[M+K]+ 390.04656 173.6
[M+H-H2O]+ 334.08066 172.7
[M+HCOO]- 396.08160 192.7
[M+CH3COO]- 410.09725 211.7
[M+Na-2H]- 372.05807 179.4
[M]+ 351.08285 198.1
[M]- 351.08395 198.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.