CID 6164361

331460-94-7

Structural Information

Molecular Formula
C21H14ClFO4S
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)F)OS(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H14ClFO4S/c22-17-6-12-20(13-7-17)28(25,26)27-19-10-1-15(2-11-19)3-14-21(24)16-4-8-18(23)9-5-16/h1-14H/b14-3+
InChIKey
GJQFMJSEQZRLTE-LZWSPWQCSA-N
Compound name
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.02853 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.03581 192.8
[M+Na]+ 439.01775 202.0
[M-H]- 415.02125 201.6
[M+NH4]+ 434.06235 204.0
[M+K]+ 454.99169 194.4
[M+H-H2O]+ 399.02579 183.8
[M+HCOO]- 461.02673 204.5
[M+CH3COO]- 475.04238 218.0
[M+Na-2H]- 437.00320 193.9
[M]+ 416.02798 198.1
[M]- 416.02908 198.1
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.