CID 2809255

1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

Structural Information

Molecular Formula
C18H12F6N4OS
SMILES
C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)SC(F)(F)F)N3C=CC(=N3)C(F)(F)F
InChI
InChI=1S/C18H12F6N4OS/c19-17(20,21)15-9-10-28(27-15)13-5-1-11(2-6-13)25-16(29)26-12-3-7-14(8-4-12)30-18(22,23)24/h1-10H,(H2,25,26,29)
InChIKey
DIBXOIOWCIVIRV-UHFFFAOYSA-N
Compound name
1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

446.0636 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.07088 194.0
[M+Na]+ 469.05282 202.6
[M-H]- 445.05632 194.2
[M+NH4]+ 464.09742 202.1
[M+K]+ 485.02676 194.9
[M+H-H2O]+ 429.06086 179.9
[M+HCOO]- 491.06180 203.6
[M+CH3COO]- 505.07745 228.3
[M+Na-2H]- 467.03827 194.2
[M]+ 446.06305 188.3
[M]- 446.06415 188.3
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