CID 24208915

853311-01-0

Structural Information

Molecular Formula
C23H21FN2OS
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=CS3)C4=CC=C(C=C4)F)C#N
InChI
InChI=1S/C23H21FN2OS/c1-13-17(11-25)21(22-18(26-13)9-23(2,3)10-19(22)27)20-8-15(12-28-20)14-4-6-16(24)7-5-14/h4-8,12,21,26H,9-10H2,1-3H3
InChIKey
XQLVELLDDRRMTI-UHFFFAOYSA-N
Compound name
4-[4-(4-fluorophenyl)thiophen-2-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

392.13586 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14314 198.9
[M+Na]+ 415.12508 211.8
[M-H]- 391.12858 204.7
[M+NH4]+ 410.16968 212.8
[M+K]+ 431.09902 200.4
[M+H-H2O]+ 375.13312 184.5
[M+HCOO]- 437.13406 206.9
[M+CH3COO]- 451.14971 206.9
[M+Na-2H]- 413.11053 195.0
[M]+ 392.13531 192.9
[M]- 392.13641 192.9
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.