CID 4182485

94639-34-6

Structural Information

Molecular Formula
C22H17FN2O2S
SMILES
C1CCC2=C(C1)C(=C3C(=C(SC3=N2)C(=O)C4=CC=C(C=C4)F)N)C5=CC=CO5
InChI
InChI=1S/C22H17FN2O2S/c23-13-9-7-12(8-10-13)20(26)21-19(24)18-17(16-6-3-11-27-16)14-4-1-2-5-15(14)25-22(18)28-21/h3,6-11H,1-2,4-5,24H2
InChIKey
NZSAOIXYZOCCHI-UHFFFAOYSA-N
Compound name
[3-amino-4-(furan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(4-fluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.0995 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10678 189.9
[M+Na]+ 415.08872 200.3
[M-H]- 391.09222 200.4
[M+NH4]+ 410.13332 204.6
[M+K]+ 431.06266 194.5
[M+H-H2O]+ 375.09676 182.5
[M+HCOO]- 437.09770 204.9
[M+CH3COO]- 451.11335 200.8
[M+Na-2H]- 413.07417 188.2
[M]+ 392.09895 192.2
[M]- 392.10005 192.2
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.