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

10
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.