CID 23134402

906008-94-4

Structural Information

Molecular Formula
C18H14F4N2O3S
SMILES
CC(CS(=O)(=O)C1=CC=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F
InChI
InChI=1S/C18H14F4N2O3S/c1-11(10-28(26,27)15-6-3-13(19)4-7-15)17(25)24-14-5-2-12(9-23)16(8-14)18(20,21)22/h2-8,11H,10H2,1H3,(H,24,25)
InChIKey
CLQOAZDMLVMGKV-UHFFFAOYSA-N
Compound name
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

414.06613 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.07341 197.4
[M+Na]+ 437.05535 206.3
[M-H]- 413.05885 198.1
[M+NH4]+ 432.09995 206.3
[M+K]+ 453.02929 200.9
[M+H-H2O]+ 397.06339 180.2
[M+HCOO]- 459.06433 205.1
[M+CH3COO]- 473.07998 230.8
[M+Na-2H]- 435.04080 195.7
[M]+ 414.06558 190.2
[M]- 414.06668 190.2
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