CID 170437535

Schembl26930685

Structural Information

Molecular Formula
C25H17F6NO3
SMILES
CCOC(=O)C1=C2C=CC3=C(N2C(=C1)C(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C=CC(=C3)C
InChI
InChI=1S/C25H17F6NO3/c1-3-35-23(34)18-12-21(32-19-6-4-13(2)8-14(19)5-7-20(18)32)22(33)15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h4-12H,3H2,1-2H3
InChIKey
CETRUXDWEWGFNU-UHFFFAOYSA-N
Compound name
ethyl 1-[3,5-bis(trifluoromethyl)benzoyl]-7-methylpyrrolo[1,2-a]quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

493.11127 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.11855 216.7
[M+Na]+ 516.10049 227.9
[M-H]- 492.10399 217.5
[M+NH4]+ 511.14509 226.6
[M+K]+ 532.07443 220.6
[M+H-H2O]+ 476.10853 203.4
[M+HCOO]- 538.10947 226.3
[M+CH3COO]- 552.12512 240.3
[M+Na-2H]- 514.08594 214.9
[M]+ 493.11072 215.7
[M]- 493.11182 215.7
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

patents stripe