CID 91754484

Pt-2385

Structural Information

Molecular Formula
C17H12F3NO4S
SMILES
CS(=O)(=O)C1=C2[C@@H](C(CC2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)(F)F)O
InChI
InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
InChIKey
ONBSHRSJOPSEGS-INIZCTEOSA-N
Compound name
3-[[(1S)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

85
Patents

383.0439 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.05118 188.4
[M+Na]+ 406.03312 202.6
[M-H]- 382.03662 191.5
[M+NH4]+ 401.07772 203.8
[M+K]+ 422.00706 194.9
[M+H-H2O]+ 366.04116 174.9
[M+HCOO]- 428.04210 198.0
[M+CH3COO]- 442.05775 222.1
[M+Na-2H]- 404.01857 188.3
[M]+ 383.04335 185.5
[M]- 383.04445 185.5
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