CID 15942658

3-({[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino}carbonyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C19H10F5NO4S
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)C2=CC(=C(C(=C2)F)NC(=O)C3=C(SC=C3)C(=O)O)F
InChI
InChI=1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)
InChIKey
CGNHUSCKOHDSMR-UHFFFAOYSA-N
Compound name
3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

51
Patents

443.02505 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.03233 193.9
[M+Na]+ 466.01427 202.7
[M-H]- 442.01777 196.9
[M+NH4]+ 461.05887 204.2
[M+K]+ 481.98821 196.5
[M+H-H2O]+ 426.02231 182.2
[M+HCOO]- 488.02325 205.3
[M+CH3COO]- 502.03890 225.8
[M+Na-2H]- 463.99972 190.0
[M]+ 443.02450 192.0
[M]- 443.02560 192.0
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