CID 171036331

1672668-25-5

Structural Information

Molecular Formula
C19H15F2NO5S
SMILES
CC(=O)OC1C(CC2=C(C=CC(=C12)S(=O)(=O)C)OC3=CC(=CC(=C3)C#N)F)F
InChI
InChI=1S/C19H15F2NO5S/c1-10(23)26-19-15(21)8-14-16(3-4-17(18(14)19)28(2,24)25)27-13-6-11(9-22)5-12(20)7-13/h3-7,15,19H,8H2,1-2H3
InChIKey
WEGVGLVRGDDSDQ-UHFFFAOYSA-N
Compound name
[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.0639 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.07118 198.1
[M+Na]+ 430.05312 210.4
[M-H]- 406.05662 203.1
[M+NH4]+ 425.09772 211.1
[M+K]+ 446.02706 204.3
[M+H-H2O]+ 390.06116 184.1
[M+HCOO]- 452.06210 208.6
[M+CH3COO]- 466.07775 228.9
[M+Na-2H]- 428.03857 195.6
[M]+ 407.06335 197.8
[M]- 407.06445 197.8
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.