CID 100474

3-heptyl-4-hydroxy-7-methoxy-2-methylquinoline

Structural Information

Molecular Formula
C18H25NO2
SMILES
CCCCCCCC1=C(NC2=C(C1=O)C=CC(=C2)OC)C
InChI
InChI=1S/C18H25NO2/c1-4-5-6-7-8-9-15-13(2)19-17-12-14(21-3)10-11-16(17)18(15)20/h10-12H,4-9H2,1-3H3,(H,19,20)
InChIKey
BCZRFDKLLBFOHJ-UHFFFAOYSA-N
Compound name
3-heptyl-7-methoxy-2-methyl-1H-quinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

48
Patents

287.18854 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.19582 169.8
[M+Na]+ 310.17776 178.2
[M-H]- 286.18126 171.5
[M+NH4]+ 305.22236 185.4
[M+K]+ 326.15170 172.9
[M+H-H2O]+ 270.18580 162.3
[M+HCOO]- 332.18674 188.9
[M+CH3COO]- 346.20239 203.9
[M+Na-2H]- 308.16321 173.1
[M]+ 287.18799 174.0
[M]- 287.18909 174.0
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

patents stripe