CID 482424

6-[2-bromo-3,5-bis(trifluoromethyl)anilino]-7-methylsulfanyl-quinoline-5,8-dione

Structural Information

Molecular Formula
C18H9BrF6N2O2S
SMILES
CSC1=C(C(=O)C2=C(C1=O)N=CC=C2)NC3=CC(=CC(=C3Br)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C18H9BrF6N2O2S/c1-30-16-13(14(28)8-3-2-4-26-12(8)15(16)29)27-10-6-7(17(20,21)22)5-9(11(10)19)18(23,24)25/h2-6,27H,1H3
InChIKey
XGIHFHPFATVXOJ-UHFFFAOYSA-N
Compound name
6-[2-bromo-3,5-bis(trifluoromethyl)anilino]-7-methylsulfanylquinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

509.94724 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.95452 203.6
[M+Na]+ 532.93646 217.5
[M-H]- 508.93996 205.4
[M+NH4]+ 527.98106 214.6
[M+K]+ 548.91040 201.9
[M+H-H2O]+ 492.94450 196.9
[M+HCOO]- 554.94544 208.8
[M+CH3COO]- 568.96109 236.3
[M+Na-2H]- 530.92191 204.3
[M]+ 509.94669 217.9
[M]- 509.94779 217.9
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

No patent data available for this compound.