CID 53475435

Pyr10

Structural Information

Molecular Formula
C18H13F6N3O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C18H13F6N3O2S/c1-11-2-8-14(9-3-11)30(28,29)26-12-4-6-13(7-5-12)27-16(18(22,23)24)10-15(25-27)17(19,20)21/h2-10,26H,1H3
InChIKey
CVALMMCIOLXHDM-UHFFFAOYSA-N
Compound name
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

23
Patents

449.06326 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.07054 197.1
[M+Na]+ 472.05248 207.8
[M-H]- 448.05598 197.9
[M+NH4]+ 467.09708 205.5
[M+K]+ 488.02642 200.3
[M+H-H2O]+ 432.06052 183.7
[M+HCOO]- 494.06146 205.2
[M+CH3COO]- 508.07711 227.0
[M+Na-2H]- 470.03793 197.8
[M]+ 449.06271 193.0
[M]- 449.06381 193.0
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