CID 167993670

Fx-909

Structural Information

Molecular Formula
C17H10F2N2O3S
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)C#N)C2=CC(=O)C3=C(N2)C=C(C=C3F)F
InChI
InChI=1S/C17H10F2N2O3S/c1-25(23,24)16-3-2-9(8-20)4-11(16)13-7-15(22)17-12(19)5-10(18)6-14(17)21-13/h2-7H,1H3,(H,21,22)
InChIKey
RBUBBZVQPHSZEZ-UHFFFAOYSA-N
Compound name
3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

360.03802 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.04530 187.6
[M+Na]+ 383.02724 201.5
[M-H]- 359.03074 190.1
[M+NH4]+ 378.07184 198.7
[M+K]+ 399.00118 193.2
[M+H-H2O]+ 343.03528 172.3
[M+HCOO]- 405.03622 197.0
[M+CH3COO]- 419.05187 219.9
[M+Na-2H]- 381.01269 188.5
[M]+ 360.03747 183.6
[M]- 360.03857 183.6
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

patents stripe