CID 46200812

02m19cuk9x

Structural Information

Molecular Formula
C19H8F7NO4S
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)C2=C(C(=C(C(=C2F)F)NC(=O)C3=C(SC=C3)C(=O)O)F)F
InChI
InChI=1S/C19H8F7NO4S/c20-11-10(7-2-1-3-8(6-7)31-19(24,25)26)12(21)14(23)15(13(11)22)27-17(28)9-4-5-32-16(9)18(29)30/h1-6H,(H,27,28)(H,29,30)
InChIKey
VNDUHYWEWRRBFJ-UHFFFAOYSA-N
Compound name
3-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

92
Patents

479.00623 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.01351 198.8
[M+Na]+ 501.99545 209.2
[M-H]- 477.99895 199.7
[M+NH4]+ 497.04005 207.9
[M+K]+ 517.96939 202.3
[M+H-H2O]+ 462.00349 185.7
[M+HCOO]- 524.00443 208.0
[M+CH3COO]- 538.02008 233.8
[M+Na-2H]- 499.98090 192.7
[M]+ 479.00568 195.4
[M]- 479.00678 195.4
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