CID 504670

Cftrinh-172

Structural Information

Molecular Formula
C18H10F3NO3S2
SMILES
C1=CC(=CC(=C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S)C(F)(F)F
InChI
InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25)
InChIKey
JIMHYXZZCWVCMI-UHFFFAOYSA-N
Compound name
4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

82
References

839
Patents

409.00543 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.01271 188.6
[M+Na]+ 431.99465 197.9
[M-H]- 407.99815 192.0
[M+NH4]+ 427.03925 199.8
[M+K]+ 447.96859 189.4
[M+H-H2O]+ 392.00269 179.6
[M+HCOO]- 454.00363 193.6
[M+CH3COO]- 468.01928 215.3
[M+Na-2H]- 429.98010 183.5
[M]+ 409.00488 186.1
[M]- 409.00598 186.1
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