CID 71428691

2-(4-cyano-2-fluorophenoxy)ethyl 4-methylbenzene-1-sulfonate

Structural Information

Molecular Formula
C16H14FNO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=C(C=C(C=C2)C#N)F
InChI
InChI=1S/C16H14FNO4S/c1-12-2-5-14(6-3-12)23(19,20)22-9-8-21-16-7-4-13(11-18)10-15(16)17/h2-7,10H,8-9H2,1H3
InChIKey
UCBGVURTWCEZTN-UHFFFAOYSA-N
Compound name
2-(4-cyano-2-fluorophenoxy)ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

335.06274 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.070016 180.5
[M+Na]+ 358.051958 191.6
[M-H]- 334.055464 185.7
[M+NH4]+ 353.096563 193.3
[M+K]+ 374.025898 186.6
[M+H-H2O]+ 318.060000 165.9
[M+HCOO]- 380.060941 194.3
[M+CH3COO]- 394.076591 215.7
[M+Na-2H]- 356.037406 182.1
[M]+ 335.06219142 180.4
[M]- 335.06328858 180.4
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

patents stripe