CID 5058517

441783-78-4

Structural Information

Molecular Formula
C26H27F3N2O2S2
SMILES
CC1=CC(=C(S1)SC)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)NC4=CC=CC(=C4)C(F)(F)F)C
InChI
InChI=1S/C26H27F3N2O2S2/c1-13-9-17(24(34-5)35-13)21-20(14(2)30-18-11-25(3,4)12-19(32)22(18)21)23(33)31-16-8-6-7-15(10-16)26(27,28)29/h6-10,21,30H,11-12H2,1-5H3,(H,31,33)
InChIKey
ORIJFVGZWBZVCO-UHFFFAOYSA-N
Compound name
2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1466 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.15388 216.9
[M+Na]+ 543.13582 224.7
[M-H]- 519.13932 220.0
[M+NH4]+ 538.18042 226.9
[M+K]+ 559.10976 216.0
[M+H-H2O]+ 503.14386 208.0
[M+HCOO]- 565.14480 217.9
[M+CH3COO]- 579.16045 244.0
[M+Na-2H]- 541.12127 212.2
[M]+ 520.14605 215.9
[M]- 520.14715 215.9
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.