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
5
Annotation Hits

5
References

864
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

literature stripe

Patent stripe

patents stripe