CID 164974

2-heptylquinolin-4(1h)-one

Structural Information

Molecular Formula
C16H21NO
SMILES
CCCCCCCC1=CC(=O)C2=CC=CC=C2N1
InChI
InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)
InChIKey
UYRHHBXYXSYGHA-UHFFFAOYSA-N
Compound name
2-heptyl-1H-quinolin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

64
References

277
Patents

243.16231 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.16959 157.5
[M+Na]+ 266.15153 165.1
[M-H]- 242.15503 158.8
[M+NH4]+ 261.19613 174.4
[M+K]+ 282.12547 159.5
[M+H-H2O]+ 226.15957 150.1
[M+HCOO]- 288.16051 177.2
[M+CH3COO]- 302.17616 193.4
[M+Na-2H]- 264.13698 163.3
[M]+ 243.16176 158.8
[M]- 243.16286 158.8
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