CID 3177

Dup-697

Structural Information

Molecular Formula
C17H12BrFO2S2
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
InChIKey
AJFTZWGGHJXZOB-UHFFFAOYSA-N
Compound name
5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

80
References

1602
Patents

409.9446 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.95188 172.2
[M+Na]+ 432.93382 187.2
[M-H]- 408.93732 184.2
[M+NH4]+ 427.97842 190.2
[M+K]+ 448.90776 172.9
[M+H-H2O]+ 392.94186 172.2
[M+HCOO]- 454.94280 184.3
[M+CH3COO]- 468.95845 186.4
[M+Na-2H]- 430.91927 174.1
[M]+ 409.94405 194.0
[M]- 409.94515 194.0
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