CID 481762

Bis(4-fluorophenyl)-imino-[?]one

Structural Information

Molecular Formula
C24H18F2N4OS2
SMILES
C1CC2=C(C(N3C4=C(C(SC(=N4)N)C5=CC=C(C=C5)F)SC3=N2)C6=CC=C(C=C6)F)C(=O)C1
InChI
InChI=1S/C24H18F2N4OS2/c25-14-8-4-12(5-9-14)19-18-16(2-1-3-17(18)31)28-24-30(19)22-21(33-24)20(32-23(27)29-22)13-6-10-15(26)11-7-13/h4-11,19-20H,1-3H2,(H2,27,29)
InChIKey
DQZPJGWSVDZVKM-UHFFFAOYSA-N
Compound name
13-amino-9,15-bis(4-fluorophenyl)-14,17-dithia-2,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),11(16),12-tetraen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

480.08902 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.09630 204.6
[M+Na]+ 503.07824 215.2
[M-H]- 479.08174 209.2
[M+NH4]+ 498.12284 213.7
[M+K]+ 519.05218 205.1
[M+H-H2O]+ 463.08628 194.5
[M+HCOO]- 525.08722 206.6
[M+CH3COO]- 539.10287 211.3
[M+Na-2H]- 501.06369 203.1
[M]+ 480.08847 202.7
[M]- 480.08957 202.7
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

No patent data available for this compound.