CID 15461303

143701-75-1

Structural Information

Molecular Formula
C15H12F3NO4S
SMILES
CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C(C#N)C(=O)C2CC2
InChI
InChI=1S/C15H12F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11H,2-3H2,1H3
InChIKey
ZTTKDUXKVPEXCG-UHFFFAOYSA-N
Compound name
2-(cyclopropanecarbonyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

5
References

752
Patents

359.0439 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05118 171.1
[M+Na]+ 382.03312 184.8
[M-H]- 358.03662 175.9
[M+NH4]+ 377.07772 180.0
[M+K]+ 398.00706 178.0
[M+H-H2O]+ 342.04116 158.9
[M+HCOO]- 404.04210 180.7
[M+CH3COO]- 418.05775 221.3
[M+Na-2H]- 380.01857 171.6
[M]+ 359.04335 170.1
[M]- 359.04445 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.