CID 24208923

853312-45-5

Structural Information

Molecular Formula
C18H18FN3O
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(C=NC=C3)F)C#N
InChI
InChI=1S/C18H18FN3O/c1-10-12(8-20)16(11-4-5-21-9-13(11)19)17-14(22-10)6-18(2,3)7-15(17)23/h4-5,9,16,22H,6-7H2,1-3H3
InChIKey
HOTZTVVNBOTFHC-UHFFFAOYSA-N
Compound name
4-(3-fluoropyridin-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1434 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15068 172.7
[M+Na]+ 334.13262 184.5
[M-H]- 310.13612 174.0
[M+NH4]+ 329.17722 185.9
[M+K]+ 350.10656 175.5
[M+H-H2O]+ 294.14066 157.2
[M+HCOO]- 356.14160 183.5
[M+CH3COO]- 370.15725 181.2
[M+Na-2H]- 332.11807 174.2
[M]+ 311.14285 164.1
[M]- 311.14395 164.1
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.